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Author |
Lin, A.; Razzokov, J.; Verswyvel, H.; Privat-Maldonado, A.; De Backer, J.; Yusupov, M.; Cardenas De La Hoz, E.; Ponsaerts, P.; Smits, E.; Bogaerts, A. |
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Title |
Oxidation of Innate Immune Checkpoint CD47 on Cancer Cells with Non-Thermal Plasma |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Cancers |
Abbreviated Journal |
Cancers |
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Volume |
13 |
Issue |
3 |
Pages |
579 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory for Experimental Hematology (LEH); Center for Oncological Research (CORE) |
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Abstract |
Non-thermal plasma (NTP) therapy has been emerging as a promising cancer treatment strategy, and recently, its ability to locally induce immunogenic cancer cell death is being unraveled. We hypothesized that the chemical species produced by NTP reduce immunosuppressive surface proteins and checkpoints that are overexpressed on cancerous cells. Here, 3D in vitro tumor models, an in vivo mouse model, and molecular dynamics simulations are used to investigate the effect of NTP on CD47, a key innate immune checkpoint. CD47 is immediately modulated after NTP treatment and simulations reveal the potential oxidized salt-bridges responsible for conformational changes. Umbrella sampling simulations of CD47 with its receptor, signal-regulatory protein alpha (SIRPα), demonstrate that the induced-conformational changes reduce its binding affinity. Taken together, this work provides new insight into fundamental, chemical NTP-cancer cell interaction mechanisms and a previously overlooked advantage of present NTP cancer therapy: reducing immunosuppressive signals on the surface of cancer cells. |
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Wos |
000614960600001 |
Publication Date |
2021-02-02 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2072-6694 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
We thank Erik Fransen (University of Antwerp; Antwerp, Belgium) for his help and guidance on the statistical analysis. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:176455 |
Serial |
6709 |
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Permanent link to this record |
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Author |
Zhao, H.; Li, C.-F.; Yong, X.; Kumar, P.; Palma, B.; Hu, Z.-Y.; Van Tendeloo, G.; Siahrostami, S.; Larter, S.; Zheng, D.; Wang, S.; Chen, Z.; Kibria, M.G.; Hu, J. |
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Title |
Coproduction of hydrogen and lactic acid from glucose photocatalysis on band-engineered Zn1-xCdxS homojunction |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
iScience |
Abbreviated Journal |
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Volume |
24 |
Issue |
2 |
Pages |
102109 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Photocatalytic transformation of biomass into value-added chemicals coupled with co-production of hydrogen provides an explicit route to trap sunlight into the chemical bonds. Here, we demonstrate a rational design of Zn1-xCdxS solidsolution homojunction photocatalyst with a pseudo-periodic cubic zinc blende (ZB) and hexagonal wurtzite (WZ) structure for efficient glucose conversion to simultaneously produce hydrogen and lactic acid. The optimized Zn0.6Cd0.4S catalyst consists of a twinning superlattice, has a tuned bandgap, and displays excellent efficiency with respect to hydrogen generation (690 +/- 27.6 mu mol.h(-1).g(cat).(-1)), glucose conversion (similar to 90%), and lactic acid selectivity (similar to 87%) without any co-catalyst under visible light irradiation. The periodic WZ/ZB phase in twinning superlattice facilitates better charge separation, while superoxide radical (center dot O-2(-)) and photogenerated holes drive the glucose transformation and water oxidation reactions, respectively. This work demonstrates that rational photocatalyst design could realize an efficient and concomitant production of hydrogen and value-added chemicals from glucose photocatalysis. |
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Wos |
000621266700080 |
Publication Date |
2021-01-28 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2589-0042 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:176744 |
Serial |
6720 |
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Permanent link to this record |
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Author |
Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. |
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Title |
Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
154 |
Issue |
4 |
Pages |
044702 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Wos |
000630495600001 |
Publication Date |
2021-01-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. |
Approved |
Most recent IF: 2.965 |
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Call Number |
EMAT @ emat @c:irua:177566 |
Serial |
6748 |
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Permanent link to this record |
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Author |
Marinov, D.; de Marneffe, J.-F.; Smets, Q.; Arutchelvan, G.; Bal, K.M.; Voronina, E.; Rakhimova, T.; Mankelevich, Y.; El Kazzi, S.; Nalin Mehta, A.; Wyndaele, P.-J.; Heyne, M.H.; Zhang, J.; With, P.C.; Banerjee, S.; Neyts, E.C.; Asselberghs, I.; Lin, D.; De Gendt, S. |
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Title |
Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
npj 2D Mater Appl |
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Volume |
5 |
Issue |
1 |
Pages |
17 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TMDs). So far there is limited understanding of the cleaning of “monolayer” TMD materials. In this study, we report on the use of downstream H<sub>2</sub>plasma to clean the surface of monolayer WS<sub>2</sub>grown by MOCVD. We demonstrate that high-temperature processing is essential, allowing to maximize the removal rate of polymers and to mitigate damage caused to the WS<sub>2</sub>in the form of sulfur vacancies. We show that low temperature in situ carbonyl sulfide (OCS) soak is an efficient way to resulfurize the material, besides high-temperature H<sub>2</sub>S annealing. The cleaning processes and mechanisms elucidated in this work are tested on back-gated field-effect transistors, confirming that transport properties of WS<sub>2</sub>devices can be maintained by the combination of H<sub>2</sub>plasma cleaning and OCS restoration. The low-damage plasma cleaning based on H<sub>2</sub>and OCS is very reproducible, fast (completed in a few minutes) and uses a 300 mm industrial plasma etch system qualified for standard semiconductor pilot production. This process is, therefore, expected to enable the industrial scale-up of 2D-based devices, co-integrated with silicon technology. |
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Wos |
000613258900001 |
Publication Date |
2021-01-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2397-7132 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
Daniil Marinov has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 752164. Ekaterina Voronina, Yuri Mankelevitch, and Tatyana Rakhimova are thankful to the Russian Science Foundation (RSF) for financial support (Grant No. 16-12-10361). This study was carried out using the equipment of the shared research facilities of high-performance computing resources at Lomonosov Moscow State University and the computational resources and services of the HPC core facility CalcUA of the University of Antwerp, and VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. Patrick With gratefully acknowledges imec’s CTO office for financial support during his stay at imec. The authors thank Mr. Surajit Sutar (imec) for his help during sample electrical characterization, and Patrick Verdonck for lab processing. Jean-François de Marneffe thank Prof. Simone Napolitano from the Free University of Brussels for useful discussions on irreversibly adsorbed polymer layers, and Cédric Huyghebaert (imec) for his continuous support in the framework of the Graphene FET Flagship core project. All authors acknowledge the support of imec’s pilot line and materials characterization and analysis (MCA) group, namely Jonathan Ludwig, Stefanie Sergeant, Thomas Nuytten, Olivier Richard, and Thierry Conard. Finally, Daniil Marinov thank Mikhail Krishtab (imec/KU Leuven) for his help in selecting the optimal plasma etch system for this work. Part of this project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 649953. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:175871 |
Serial |
6671 |
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Permanent link to this record |
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Author |
Jardali, F.; Van Alphen, S.; Creel, J.; Ahmadi Eshtehardi, H.; Axelsson, M.; Ingels, R.; Snyders, R.; Bogaerts, A. |
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Title |
NOxproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
23 |
Issue |
4 |
Pages |
1748-1757 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The fast growing world population demands food to survive, and nitrogen-based fertilizers are essential to ensure sufficient food production. Today, fertilizers are mainly produced from non-sustainable fossil fuels<italic>via</italic>the Haber–Bosch process, leading to serious environmental problems. We propose here a novel rotating gliding arc plasma, operating in air, for direct NO<sub>x</sub>production, which can yield high nitrogen content organic fertilizers without pollution associated with ammonia emission. We explored the efficiency of NO<sub>x</sub>production in a wide range of feed gas ratios, and for two arc modes: rotating and steady. When the arc is in steady mode, record-value NO<sub>x</sub>concentrations up to 5.5% are achieved which are 1.7 times higher than the maximum concentration obtained by the rotating arc mode, and with an energy consumption of 2.5 MJ mol<sup>−1</sup>(or<italic>ca.</italic>50 kW h kN<sup>−1</sup>);<italic>i.e.</italic>the lowest value so far achieved by atmospheric pressure plasma reactors. Computer modelling, using a combination of five different complementary approaches, provides a comprehensive picture of NO<sub>x</sub>formation in both arc modes; in particular, the higher NO<sub>x</sub>production in the steady arc mode is due to the combined thermal and vibrationally-promoted Zeldovich mechanisms. |
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Language |
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Wos |
000629630600021 |
Publication Date |
2021-01-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.125 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, GoF9618n 30505023 ; H2020 European Research Council, 810182 ; This research was supported by a Bilateral Project with N2 Applied, the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182 – SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We also thank J.-L. Liu for the RGA design, L. Van ‘t dack and K. Leyssens for MS calibration and practical support, and K. Van ‘t Veer for the fruitful discussions on plasma kinetic modelling and for calculating the electron energy losses. |
Approved |
Most recent IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:176022 |
Serial |
6678 |
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Permanent link to this record |
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Author |
Fuoco, T.; Cuartero, M.; Parrilla, M.; García-Guzmán, J.J.; Crespo, G.A.; Finne-Wistrand, A. |
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Title |
Capturing the real-time hydrolytic degradation of a library of biomedical polymers by combining traditional assessment and electrochemical sensors |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Biomacromolecules |
Abbreviated Journal |
Biomacromolecules |
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Volume |
22 |
Issue |
2 |
Pages |
949-960 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
We have developed an innovative methodology to overcome the lack of techniques for real-time assessment of degradable biomedical polymers at physiological conditions. The methodology was established by combining polymer characterization techniques with electrochemical sensors. The in vitro hydrolytic degradation of a series of aliphatic polyesters was evaluated by following the molar mass decrease and the mass loss at different incubation times while tracing pH and l-lactate released into the incubation media with customized miniaturized electrochemical sensors. The combination of different analytical approaches provided new insights into the mechanistic and kinetics aspects of the degradation of these biomedical materials. Although molar mass had to reach threshold values for soluble oligomers to be formed and specimens’ resorption to occur, the pH variation and l-lactate concentration were direct evidence of the resorption of the polymers and indicative of the extent of chain scission. Linear models were found for pH and released l-lactate as a function of mass loss for the l-lactide-based copolymers. The methodology should enable the sequential screening of degradable polymers at physiological conditions and has potential to be used for preclinical material’s evaluation aiming at reducing animal tests. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2021-01-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1525-7797 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
5.246 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.246 |
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Call Number |
UA @ admin @ c:irua:175296 |
Serial |
7575 |
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Permanent link to this record |
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Author |
Herzog, M.J.; Gauquelin, N.; Esken, D.; Verbeeck, J.; Janek, J. |
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Title |
Facile dry coating method of high-nickel cathode material by nanostructured fumed alumina (Al2O3) improving the performance of lithium-ion batteries |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Energy technology |
Abbreviated Journal |
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Volume |
9 |
Issue |
4 |
Pages |
2100028 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Surface coating is a crucial method to mitigate the aging problem of high-Ni cathode active materials (CAMs). By avoiding the direct contact of the CAM and the electrolyte, side reactions are hindered. Commonly used techniques like wet or ALD coating are time consuming and costly. Therefore, a more cost-effective coating technique is desirable. Herein, a facile and fast dry powder coating process for CAMs with nanostructured fumed metal oxides are reported. As the model case, the coating of high-Ni NMC (LiNi0.7Mn0.15Co0.15O2) by nanostructured fumed Al2O3 is investigated. A high coverage of the CAM surface with an almost continuous coating layer is achieved, still showing some porosity. Electrochemical evaluation shows a significant increase in capacity retention, cycle life and rate performance of the coated NMC material. The coating layer protects the surface of the CAM successfully and prevents side reactions, resulting in reduced solid electrolyte interface (SEI) formation and charge transfer impedance during cycling. A mechanism on how the coating layer enhances the cycling performance is hypothesized. The stable coating layer effectively prevents crack formation and particle disintegration of the NMC. In depth analysis indicates partial formation of LixAl2O3/LiAlO2 in the coating layer during cycling, enhancing lithium ion diffusivity and thus, also the rate performance. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000621000700001 |
Publication Date |
2021-01-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2194-4296; 2194-4288 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
25 |
Open Access |
OpenAccess |
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Notes |
The authors would like to thank Erik Peldszus and Steve Rienecker for the support with scanning electron microscopy and X-ray photoelectron spectroscopy analysis. The Qu-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government. N.G. and J.V. acknowledge funding from GOA project “Solarpaint” of the University of Antwerp. Funding from the Flemish Research Fund (FWO) project G0F1320N is acknowledged.; Open access funding enabled and organized by Projekt DEAL. |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:176670 |
Serial |
6724 |
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Permanent link to this record |
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Author |
Wang, J.; Van Pottelberge, R.; Jacobs, A.; Van Duppen, B.; Peeters, F.M. |
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Title |
Confinement and edge effects on atomic collapse in graphene nanoribbons |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
3 |
Pages |
035426 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states gradually transform into atomic collapse states with increasing impurity charge. This is very different in zigzag nanoribbons where multiple quasi-one-dimensional bound states are found that originates from the zero-energy zigzag edge states. They are a consequence of the flat band and the electron distribution of these bound states exhibits two peaks. The lowest-energy edge state transforms from a bound state into an atomic collapse resonance and shows a distinct relocalization from the edge to the impurity position with increasing impurity charge. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610779200008 |
Publication Date |
2021-01-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:176585 |
Serial |
6719 |
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Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
1 |
Pages |
014432 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000609012000002 |
Publication Date |
2021-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:176081 |
Serial |
6686 |
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Permanent link to this record |
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Author |
Felipe Montiel, N.; Parrilla, M.; Beltrán, V.; Nuyts, G.; Van Durme, F.; De Wael, K. |
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Title |
The opportunity of 6-monoacetylmorphine to selectively detect heroin at preanodized screen printed electrodes |
Type |
A1 Journal Article |
|
Year |
2021 |
Publication |
Talanta |
Abbreviated Journal |
Talanta |
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Volume |
|
Issue |
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Pages |
122005 |
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Keywords |
A1 Journal Article; Antwerp X-ray Analysis, Electrochemistry and Speciation (AXES) ; |
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Abstract |
The illicit consumption of heroin is an increasing concern in our society. For this reason, rapid analytical methods to seize heroin samples in the field are of paramount importance to hinder drug trafficking, and thus prevent the availability of heroin in the drug market. The present work reports on the enriched electrochemical fingerprint of heroin, allowing its selective detection in street samples, based on the use of electrochemical pretreated screen printed electrodes (p-SPE). The voltammetric identification is built on two oxidation peaks of both heroin and its degradation product 6-monoacetylmorphine (6-MAM), generated in alkaline conditions. Interestingly, an anodic pretreatment of the screen printed electrodes (SPE) shifts the peak potential of paracetamol (the most encountered cutting agent in heroin seizures), allowing the detection of 6-MAM peak, overlapping with the paracetamol signal in the case of untreated SPE. Subsequently, the characterization of the p-SPE with scanning electron microscopy, cyclic voltammetry, electrochemical impedance spectroscopy, Raman and Fourier transform infrared (FTIR) spectroscopy is provided to demonstrate local changes on the surface of the electrode. From an analytical perspective, p-SPE provide higher sensitivity (0.019 μA μM-1), excellent reproducibility (6-MAM, RSD = 2.85%, and heroin RSD = 0.91%, n = 5) and lower limits of detection (LOD) (5.2 μM) in comparison to untreated SPE. The proposed protocol which integrates a tailor-made script is interrogated against common cutting agents, and finally, validated with the screening of 14 street samples, also analyzed by standard methods. Besides, a comparison with portable spectroscopic techniques on the confiscated samples shows the better performance of the electrochemical strategy. Overall, this sensing approach offers promising results for the rapid on-site profiling of suspicious heroin samples, also in the presence of paracetamol. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000656959000033 |
Publication Date |
2021-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0039-9140 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.162 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the grant agreement No 833787, BorderSens. The authors acknowledge financial support from the University of Antwerp (IOF). |
Approved |
Most recent IF: 4.162 |
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Call Number |
AXES @ axes @c:irua:174844 |
Serial |
6663 |
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Permanent link to this record |
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Author |
Chen, B.; Gauquelin, N.; Green, R.J.; Lee, J.H.; Piamonteze, C.; Spreitzer, M.; Jannis, D.; Verbeeck, J.; Bibes, M.; Huijben, M.; Rijnders, G.; Koster, G. |
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Title |
Spatially controlled octahedral rotations and metal-insulator transitions in nickelate superlattices |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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Volume |
21 |
Issue |
3 |
Pages |
1295-1302 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The properties of correlated oxides can be manipulated by forming short-period superlattices since the layer thicknesses are comparable with the typical length scales of the involved correlations and interface effects. Herein, we studied the metal-insulator transitions (MITs) in tetragonal NdNiO3/SrTiO3 superlattices by controlling the NdNiO3 layer thickness, n in the unit cell, spanning the length scale of the interfacial octahedral coupling. Scanning transmission electron microscopy reveals a crossover from a modulated octahedral superstructure at n = 8 to a uniform nontilt pattern at n = 4, accompanied by a drastically weakened insulating ground state. Upon further reducing n the predominant dimensionality effect continuously raises the MIT temperature, while leaving the antiferromagnetic transition temperature unaltered down to n = 2. Remarkably, the MIT can be enhanced by imposing a sufficiently large strain even with strongly suppressed octahedral rotations. Our results demonstrate the relevance for the control of oxide functionalities at reduced dimensions. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000619638600014 |
Publication Date |
2021-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.712 |
Times cited |
19 |
Open Access |
OpenAccess |
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Notes |
This work is supported by the international M-ERA.NET project SIOX (project 4288). J.V. and N.G. acknowledge funding through the GOA project “Solarpaint” of the University of Antwerp. The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. D.J. acknowledges funding from FWO Project G093417N from the Flemish fund for scientific research. M.S. acknowledges funding from Slovenian Research Agency (Grants J2-9237 and P2-0091). R.J.G. acknowledges funding from the Natural Sciences and Engineering Research Council of Canada (NSERC). Part of the research described in this paper was performed at the Canadian Light Source, a national research facility of the University of Saskatchewan, which is supported by the Canada Foundation for Innovation (CFI), NSERC, the National Research Council (NRC), the Canadian Institutes of Health Research (CIHR), the Government of Saskatchewan, and the University of Saskatchewan. This work received support from the ERC CoG MINT (No. 615759) and from a PHC Van Gogh grant. M.B. thanks the French Academy of Science and the Royal Netherlands Academy of Arts and Sciences for supporting his stays in The Netherlands. This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No. 823717 -ESTEEM3. |
Approved |
Most recent IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:176753 |
Serial |
6736 |
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Permanent link to this record |
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Author |
Sanchis-Gual, R.; Susic, I.; Torres-Cavanillas, R.; Arenas-Esteban, D.; Bals, S.; Mallah, T.; Coronado-Puchau, M.; Coronado, E. |
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Title |
The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chemical Communications |
Abbreviated Journal |
Chem Commun |
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Volume |
57 |
Issue |
15 |
Pages |
1903-1906 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We have developed a general protocol for the preparation of hybrid nanostructures formed by nanoparticles (NPs) of molecule-based magnets based on Prussian Blue Analogues (PBAs) decorated with plasmonic Au NPs of different shapes. By adjusting the pH, Au NPs can be attached preferentially along the edges of the PBA or randomly on the surface. The protocol allows tuning the plasmonic properties of the hybrids in the whole visible spectrum. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000620719300011 |
Publication Date |
2021-01-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-7345 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.319 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
European Commission, COST Action MOLSPIN CA15128 ERC Advanced Grant Mol-2D 788222 ERC Consolidator Grant REALNANO 815128 Grant Agreement No. 731019 (EUSMI) ; Ministry of Education and Science of the Russian Federation, No. 14.W03.31.0001 ; Ministerio de Ciencia, Innovación y Universidades, Maria de Maeztu CEX2019-000919-M Project MAT2017-89993-R ; Generalitat Valenciana, PROMETEO/2017/066 iDiFEDER/2018/061 ; sygma; |
Approved |
Most recent IF: 6.319 |
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Call Number |
EMAT @ emat @c:irua:176542 |
Serial |
6702 |
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Permanent link to this record |
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Author |
Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. |
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Title |
Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
7 |
Pages |
4205-4216 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. |
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Place of Publication |
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Wos |
000621595300016 |
Publication Date |
2021-01-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 4.123 |
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Call Number |
PLASMANT @ plasmant @c:irua:176672 |
Serial |
6742 |
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Permanent link to this record |
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Author |
Daems, E.; Moro, G.; Berghmans, H.; Moretto, L.M.; Dewilde, S.; Angelini, A.; Sobott, F.; De Wael, K. |
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Title |
Native mass spectrometry for the design and selection of protein bioreceptors for perfluorinated compounds |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Analyst |
Abbreviated Journal |
Analyst |
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Volume |
146 |
Issue |
6 |
Pages |
2065-2073 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Biosensing platforms are answering the increasing demand for analytical tools for environmental monitoring of small molecules, such as per- and polyfluoroalkyl substances (PFAS). By transferring toxicological findings in bioreceptor design we can develop innovative pathways for biosensor design. Indeed, toxicological studies provide fundamental information about PFAS-biomolecule complexes that can help evaluate the applicability of the latter as bioreceptors. The toolbox of native mass spectrometry (MS) can support this evaluation, as shown by the two case studies reported in this work. The analysis of model proteins’ (i.e. albumin, haemoglobin, cytochrome c and neuroglobin) interactions with well-known PFAS, such as perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS), demonstrated the potential of this native MS screening approach. In the first case study, untreated albumin and delipidated albumin were compared in the presence and absence of PFOA confirming that the delipidation step increases albumin affinity for PFOA without affecting protein stability. In the second case study, the applicability of our methodology to identify potential bioreceptors for PFOS/PFOA was extended to other proteins. Structurally related haemoglobin and neuroglobin revealed a 1 : 1 complex, whereas no binding was observed for cytochrome c. These studies have value as a proof-of-concept for a general application of native MS to identify bioreceptors for toxic compounds. |
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Place of Publication |
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Wos |
000631575100031 |
Publication Date |
2021-01-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2654; 1364-5528 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.885 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.885 |
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Call Number |
UA @ admin @ c:irua:177074 |
Serial |
8294 |
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Permanent link to this record |
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Author |
Bahrami, F.; Hammad, M.; Fivel, M.; Huet, B.; D'Haese, C.; Ding, L.; Nysten, B.; Idrissi, H.; Raskin, J.P.; Pardoen, T. |
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Title |
Single layer graphene controlled surface and bulk indentation plasticity in copper |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
International Journal Of Plasticity |
Abbreviated Journal |
Int J Plasticity |
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Volume |
138 |
Issue |
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Pages |
102936 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The impact of graphene reinforcement on the mechanical properties of metals has been a subject of intense investigation over the last decade in surface applications to mitigate the impact of tribological loadings or for strengthening purposes when dispersed into a bulk material. Here, the effect on the plastic indentation response of a single graphene layer grown on copper is analyzed for two configurations: one with graphene at the surface, the other with graphene sandwiched under a 100 nm thick copper cap layer. Nanoindentation under both displacement and load control conditions show both earlier and shorter pop-in excursions compared to systems without graphene. Atomic force microscopy reveals much smoother pile-ups with no slip traces in the presence of a surface graphene layer. The configuration with the intercalated graphene layer appears as an ideal elementary system to address bulk hardening mechanisms by indentation testing. Transmission electron microscopy (TEM) cross-sections below indents show more diffuse and homogeneous dislocation activity in the presence of graphene. 3D dislocation dynamics simulations allow unraveling of the origin of these 3D complex phenomena and prove that the collective dislocation mechanisms are dominantly controlled by the strong back stress caused by the graphene barrier. These results provide a quantitative understanding of the impact of graphene on dislocation mechanisms for both surface and bulk applications, but with an impact that is not as large as anticipated from other studies or general literature claims. |
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Place of Publication |
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Wos |
000623869800001 |
Publication Date |
2021-01-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0749-6419 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.702 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.702 |
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Call Number |
UA @ admin @ c:irua:176729 |
Serial |
6735 |
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Permanent link to this record |
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Author |
Imran, M.; Peng, L.; Pianetti, A.; Pinchetti, V.; Ramade, J.; Zito, J.; Di Stasio, F.; Buha, J.; Toso, S.; Song, J.; Infante, I.; Bals, S.; Brovelli, S.; Manna, L. |
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Title |
Halide perovskite-lead chalcohalide nanocrystal heterostructures |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
143 |
Issue |
3 |
Pages |
1435-1446 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We report the synthesis of colloidal CsPbX3-Pb4S3Br2 (X = Cl, Br, I) nanocrystal heterostructures, providing an example of a sharp and atomically resolved epitaxial interface between a metal halide perovskite and a non-perovskite lattice. The CsPbBr3-Pb4S3Br2 nanocrystals are prepared by a two-step direct synthesis using preformed subnanometer CsPbBr3 clusters. Density functional theory calculations indicate the creation of a quasi-type II alignment at the heterointerface as well as the formation of localized trap states, promoting ultrafast separation of photogenerated excitons and carrier trapping, as confirmed by spectroscopic experiments. Postsynthesis reaction with either Cl- or I- ions delivers the corresponding CsPbCI3-Pb4S3Br2 and CsPbI3-Pb4S3Br2 heterostructures, thus enabling anion exchange only in the perovskite domain. An increased structural rigidity is conferred to the perovskite lattice when it is interfaced with the chalcohalide lattice. This is attested by the improved stability of the metastable gamma phase (or “black” phase) of CsPbI3 in the CsPbI3-Pb4S3Br2 heterostructure. |
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Place of Publication |
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Language |
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Wos |
000614064400024 |
Publication Date |
2021-01-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0002-7863 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
54 |
Open Access |
OpenAccess |
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Notes |
This work was performed on the Dutch national e-infrastructure with the support of SURF Cooperative. L.P. and J.S. are thankful for the support by the National Key R&D Program of China (2018YFC0910600) and the National Natural Science Foundation of China (61775145). F.D.S. and S.B. acknowledge support by the European Research Council via the ERC-StG “NANOLED” (851794) and the ERC-Cog “REALNANO” (815128). The authors acknowledge financial support from the European Commission under the Horizon 2020 Programme through Grant Agreement No. 731019 (EUSMI). S.B., A.P., and V.P. gratefully acknowledge the financial support from the Italian Ministry of University and Research (MIUR) through grant “Dipartimenti di Eccellenza2017 Materials For Energy”.; sygma |
Approved |
Most recent IF: 13.858 |
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Call Number |
UA @ admin @ c:irua:176584 |
Serial |
6726 |
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Permanent link to this record |
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Author |
Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B. |
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Title |
Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
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Volume |
23 |
Issue |
2 |
Pages |
023007 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices. |
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Place of Publication |
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Language |
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Wos |
000616114900001 |
Publication Date |
2021-01-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1367-2630 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.786 |
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Call Number |
UA @ admin @ c:irua:176575 |
Serial |
6741 |
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Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Hoat, D.M.; Shahrokhi, M.; Fadlallah, M.M.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
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Title |
MoSi₂N₄ single-layer : a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
54 |
Issue |
15 |
Pages |
155303 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young's modulus decreases by similar to 30%, while the Poisson's ratio increases by similar to 30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer's work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties. |
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Wos |
000613849300001 |
Publication Date |
2021-01-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123). Computational resources were provided by the Flemish Supercomputer Center (VSC) and TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:176167 |
Serial |
6693 |
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Permanent link to this record |
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Author |
Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
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Title |
Electronic and magnetic properties of single-layer FeCl₂ with defects |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
1 |
Pages |
014106 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. |
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Place of Publication |
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Wos |
000606969400002 |
Publication Date |
2021-01-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
Not_Open_Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:176039 |
Serial |
6689 |
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Permanent link to this record |
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Author |
Blommaerts, N.; Hoeven, N.; Arenas Esteban, D.; Campos, R.; Mertens, M.; Borah, R.; Glisenti, A.; De Wael, K.; Bals, S.; Lenaerts, S.; Verbruggen, S.W.; Cool, P. |
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Title |
Tuning the turnover frequency and selectivity of photocatalytic CO2 reduction to CO and methane using platinum and palladium nanoparticles on Ti-Beta zeolites |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
410 |
Issue |
|
Pages |
128234 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
A Ti-Beta zeolite was used in gas phase photocatalytic CO2 reduction to reduce the charge recombination rate and increase the surface area compared to P25 as commercial benchmark, reaching 607 m2 g-1. By adding Pt nanoparticles, the selectivity can be tuned toward CO, reaching a value of 92% and a turnover frequency (TOF) of 96 µmol.gcat-1.h-1, nearly an order of magnitude higher in comparison with P25. By adding Pd nanoparticles the selectivity can be shifted from CO (70% for a bare Ti-Beta zeolite), toward CH4 as the prevalent species (60%). In this way, the selectivity toward CO or CH4 can be tuned by either using Pt or Pd. The TOF values obtained in this work outperform reported state-of-the-art values in similar research. The improved activity by adding the nanoparticles was attributed to an improved charge separation efficiency, together with a plasmonic contribution of the metal nanoparticles under the applied experimental conditions. |
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Place of Publication |
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Language |
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Wos |
000623394200004 |
Publication Date |
2021-01-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.216 |
Times cited |
15 |
Open Access |
OpenAccess |
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Notes |
N.B., S.L., S.W.V. and P.C. wish to thank the Flemish government and Catalisti for financial support and coordination in terms of a sprint SBO in the context of the moonshot project D2M. N.H. thanks the Flanders Innovation and Entrepreneurship (VLAIO) for the financial support. The Systemic Physiological and Ecotoxicological Research (SPHERE) group, R. Blust, University of Antwerp is acknowledged for the ICP-MS measurements. |
Approved |
Most recent IF: 6.216 |
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Call Number |
EMAT @ emat @c:irua:174591 |
Serial |
6662 |
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Permanent link to this record |
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Author |
Jiang, J.; Wang, Y.-L.; Milošević, M.V.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H. |
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Title |
Reversible ratchet effects in a narrow superconducting ring |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
1 |
Pages |
014502 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent Ginzburg-Landau (TDGL) equations. Voltage responses to external dc and ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. These effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ a superconducting diode effect in versatile superconducting devices. |
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Place of Publication |
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Wos |
000604821500003 |
Publication Date |
2021-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
; We are grateful to G. Berdiyorov for useful suggestions and comments. Q.-H.C. thanks Beiyi Zhu for helpful discussions during the early stage of this work. This work is supported in part by the National Key Research and Development Program of China, Grants No. 2017YFA0303002 (Q.-H.C. and J.J.), and No. 2018YFA0209002 (Y.-L.W.), and the National Natural Science Foundation of China Grants No. 11834005, No. 11674285, No. 61771235, and No. 61727805. Z.-L.X. acknowledges support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering and the National Science Foundation under Grant No. DMR-1901843. F.M.P. and M.V.M. acknowledge support by the Research Foundation – Flanders (FWO). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:174984 |
Serial |
6697 |
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Permanent link to this record |
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Author |
Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. |
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Title |
Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
93 |
Issue |
4 |
Pages |
2394-2402 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
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Abstract |
The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products. |
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Place of Publication |
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Language |
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Wos |
000618089100063 |
Publication Date |
2021-01-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 6.32 |
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Call Number |
UA @ admin @ c:irua:176206 |
Serial |
7864 |
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Permanent link to this record |
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Author |
Ghorbani, A.; Mousazadeh, H.; Taheri, F.; Ehteshammajd, S.; Azadi, H.; Yazdanpanah, M.; Khajehshahkohi, A.; Tanaskovik, V.; Van Passel, S. |
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Title |
An attempt to develop ecotourism in an unknown area : the case of Nehbandan County, South Khorasan Province, Iran |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Environment, development and sustainability |
Abbreviated Journal |
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Volume |
23 |
Issue |
8 |
Pages |
11792-11817 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
This study is an attempt to develop ecotourism in Nehbandan County, in the South Khorasan Province, Iran, by representing unknown areas that have tourism potential. The most important obstacle in the development of tourism industry is the lack of strong marketing plans, tourism management, accommodations for overnight and long stays, and medical and health clinic in the desert. This is a qualitative, exploratory case study investigating the status of environmental, sociocultural, and economic impacts of ecotourism development on the native people's livelihood in Nehbandan County in Iran. The methodology is based on field observations, secondary data sources, and field survey. It is an interpretive approach that avoids numbers but focuses on issues linked to culture and nature. In the present study, the grounded theory was used to perform data analysis. Based on the findings, ecotourism has undoubtedly proven to be an effective environmental conservation tool in the study site and enables local people to increase their livelihood security through employment in activities relating to ecotourism and the development of rural livelihood. |
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Place of Publication |
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Wos |
000604534700011 |
Publication Date |
2021-01-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1387-585x |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174994 |
Serial |
6914 |
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Permanent link to this record |
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Author |
Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H. |
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Title |
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Surface Science |
Abbreviated Journal |
Surf Sci |
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Volume |
707 |
Issue |
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Pages |
121796 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices. |
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Place of Publication |
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Wos |
000626633500001 |
Publication Date |
2020-12-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0039-6028 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.062 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.062 |
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Call Number |
UA @ admin @ c:irua:177623 |
Serial |
7026 |
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Permanent link to this record |
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Author |
Xia, C.; Pedrazo-Tardajos, A.; Wang, D.; Meeldijk, J.D.; Gerritsen, H.C.; Bals, S.; de Donega, C.M. |
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Title |
Seeded growth combined with cation exchange for the synthesis of anisotropic Cu2-xS/ZnS, Cu2-xS, and CuInS2 nanorods |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chemistry of materials |
Abbreviated Journal |
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Volume |
33 |
Issue |
1 |
Pages |
102-116 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Colloidal copper(I) sulfide (Cu2-xS) nanocrystals (NCs) have attracted much attention for a wide range of applications because of their unique optoelectronic properties, driving scientists to explore the potential of using Cu2-xS NCs as seeds in the synthesis of heteronanocrystals to achieve new multifunctional materials. Herein, we developed a multistep synthesis strategy toward Cu2-xS/ZnS heteronanorods. The Janus-type Cu2-xS/ZnS heteronanorods are obtained by the injection of hexagonal high-chalcocite Cu2-xS seed NCs in a hot zinc oleate solution in the presence of suitable surfactants, 20 s after the injection of sulfur precursors. The Cu2-xS seed NCs undergo rapid aggregation and coalescence in the first few seconds after the injection, forming larger NCs that act as the effective seeds for heteronucleation and growth of ZnS. The ZnS heteronucleation occurs on a single (100) facet of the Cu2-xS seed NCs and is followed by fast anisotropic growth along a direction that is perpendicular to the c-axis, thus leading to Cu2-xS/ZnS Janus-type heteronanorods with a sharp heterointerface. Interestingly, the high-chalcocite crystal structure of the injected Cu2-xS seed NCs is preserved in the Cu2-xS segments of the heteronanorods because of the highthermodynamic stability of this Cu2-xS phase. The Cu2-xS/ZnS heteronanorods are subsequently converted into single-component Cu2-xS and CuInS2 nanorods by postsynthetic topotactic cation exchange. This work expands the possibilities for the rational synthesis of colloidal multicomponent heteronanorods by allowing the design principles of postsynthetic heteroepitaxial seeded growth and nanoscale cation exchange to be combined, yielding access to a plethora of multicomponent heteronanorods with diameters in the quantum confinement regime. |
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Place of Publication |
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Language |
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Wos |
000610984700009 |
Publication Date |
2020-12-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
10 |
Open Access |
OpenAccess |
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Notes |
C.X. acknowledges China Scholarship Council (CSC) for the financial support (grant number 201406330055). C.d.M.D. acknowledges funding from the European Commission for access to the EMAT facilities (grant number EUSMI E180900184). D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom). S.B. acknowledges support by means of the ERC Consolidator grant no. 815128 REALNANO. The authors thank Donglong Fu for XRD measurements.; sygma |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:176587 |
Serial |
6732 |
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Permanent link to this record |
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Author |
Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
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Title |
Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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Volume |
32 |
Issue |
21 |
Pages |
215702 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this study, the structural, electronic and optical properties of theoretically predicted C6N monolayer structure are investigated by means of Density Functional Theory-based First-Principles Calculations. Phonon band dispersion calculations and molecular dynamics simulations reveal the dynamical and thermal stability of the C6N single-layer structure. We found out that the C6N monolayer has large negative in-plane Poisson's ratios along both X and Y direction and the both values are almost four times that of the famous-pentagraphene. The electronic structure shows that C6N monolayer is a semi-metal and has a Dirac-point in the BZ. The optical analysis using the random phase approximation method constructed over HSE06 illustrates that the first peak of absorption coefficient of the C6N monolayer along all polarizations is located in the IR range of spectrum, while the second absorption peak occurs in the visible range, which suggests its potential applications in optical and electronic devices. Interestingly, optically anisotropic character of this system is highly desirable for the design of polarization-sensitive photodetectors. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor are investigated as a function of carrier doping at temperatures 300, 400, and 500 K. In general, we predict that the C6N monolayer could be a new platform for study of novel physical properties in two-dimensional semi-metal materials, which may provide new opportunities to realize high-speed low-dissipation devices. |
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Place of Publication |
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Language |
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Wos |
000624531500001 |
Publication Date |
2020-12-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.44 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.44 |
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Call Number |
UA @ admin @ c:irua:176648 |
Serial |
6740 |
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Permanent link to this record |
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Author |
Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. |
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Title |
Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
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295 |
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Pages |
121914 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed. |
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Wos |
000615711800013 |
Publication Date |
2020-12-17 |
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ISSN |
0022-4596 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
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Open Access |
OpenAccess |
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Approved |
Most recent IF: 2.299 |
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Call Number |
UA @ admin @ c:irua:176663 |
Serial |
6739 |
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Author |
Kleinhans, K.; Hallemans, M.; Huysveld, S.; Thomassen, G.; Ragaert, K.; Van Geem, K.M.; Roosen, M.; Mys, N.; Dewulf, J.; De Meester, S. |
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Development and application of a predictive modelling approach for household packaging waste flows in sorting facilities |
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A1 Journal Article |
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Year |
2021 |
Publication |
Waste Management |
Abbreviated Journal |
Waste Management |
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Volume |
120 |
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Pages |
290-302 |
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Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
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Abstract |
Household packaging waste sorting facilities consist of complex networks of processes to separate diverse waste streams. These facilities are a key first step to re-enter materials into the recycling chain. However, so far there are no general methods to predict the performance of such sorting facilities, i.e.
how efficiently the heterogeneous packaging waste is sorted into fractions with value for further recycling. In this paper, a model of the material flow in a sorting facility is presented, which allows changing the incoming waste composition, split factors on the sorting units as well as the setup of the sorting facility. The performance of the sorting facility is judged based on the purity of the output material (grade) and the recovery of the input material. A validation of the model was performed via a case study on Belgian post-consumer packaging waste with a selection of typical waste items that can be found in this stream. Moreover, the model was used to predict the possible sorting qualities of future Belgian postconsumer packaging waste after an extension of the allowed waste packaging items in the waste stream. Finally, a sensitivity analysis was performed on the split factors, which are a key data source in the model. Overall, the developed model is flexible and able to predict the performance of packaging waste sorting facilities as well as support waste management and design for recycling decisions, including future
design of packaging, to ensure proper sorting and separation. |
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Wos |
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Publication Date |
2020-12-16 |
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ISSN |
0956053X |
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Notes |
We would like to thank Indaver (https://www.indaver.com/been/home/), especially Erik Huybrechts, Eric Goddaert, Eline Meyvis and Erik Moerman, for their great support on this research. Furthermore, we would like to acknowledge the help of Colruyt (https://www.colruyt.be/) and CEFLEX (https://ceflex.eu/) for the pre-studies for this research. Moreover, we would like to show our appreciation for the financial support by the Catalisti-ICON project (HBC.2018.0262) MATTER (Mechanical and Thermochemical Recycling of mixed plastic waste) funded by Flanders Innovation & Entrepreneurship (VLAIO). We also thank the Interreg 2 Seas program PlastiCity that is co-funded by the European Regional Development Fund under subsidy contract No. 2S05-021 and the province of East-Flanders for funding this research. |
Approved |
Most recent IF: NA |
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Call Number |
ENM @ enm @ |
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6667 |
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Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Magnetic properties and critical behavior of magnetically intercalated WSe₂ : a theoretical study |
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A1 Journal article |
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Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
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Volume |
8 |
Issue |
2 |
Pages |
025009 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Transition metal dichalcogenides, intercalated with transition metals, are studied for their potential applications as dilute magnetic semiconductors. We investigate the magnetic properties of WSe2 doped with third-row transition metals (Co, Cr, Fe, Mn, Ti and V). Using density functional theory in combination with Monte Carlo simulations, we obtain an estimate of the Curie or Neel temperature. We find that the magnetic ordering is highly dependent on the dopant type. While Ti and Cr-doped WSe2 have a ferromagnetic ground state, V, Mn, Fe and Co-doped WSe2 are antiferromagnetic in their ground state. For Fe doped WSe2, we find a high Curie-temperature of 327 K. In the case of V-doped WSe2, we find that there are two distinct magnetic phase transitions, originating from a frustrated in-plane antiferromagnetic exchange interaction and a ferromagnetic out-of-plane interaction. We calculate the formation energy and reveal that, in contrast to earlier reports, the formation energy is positive for the intercalated systems studied here. We also show that in the presence of W-vacancies, it becomes favorable for Ti, Fe, and Co to intercalate in WSe2. |
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Wos |
000601127600001 |
Publication Date |
2020-12-09 |
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ISSN |
2053-1583 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.937 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This material is based upon work supported by the National Science Foundation under Grant No. 1802166. Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. This work was supported by IMEC's Industrial Affiliation Program. Peter D Reyntjens acknowledges support by the Eugene McDermott Fellowship program, under Grant Number 201806. ; |
Approved |
Most recent IF: 6.937 |
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Call Number |
UA @ admin @ c:irua:174951 |
Serial |
6692 |
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Author |
Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
13 |
Issue |
2 |
Pages |
922-929 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments. |
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Wos |
000610368100035 |
Publication Date |
2020-12-08 |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
7 |
Open Access |
Not_Open_Access |
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Notes |
; ; |
Approved |
Most recent IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:176141 |
Serial |
6690 |
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Permanent link to this record |