Records |
Author |
Drăgan, A.-M.; Parrilla, M.; Feier, B.; Oprean, R.; Cristea, C.; De Wael, K. |
Title |
Analytical techniques for the detection of amphetamine-type substances in different matrices : a comprehensive review |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Trac-Trends In Analytical Chemistry |
Abbreviated Journal |
Trac-Trend Anal Chem |
Volume |
145 |
Issue |
|
Pages |
116447 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
Abstract |
This current review focuses on contributions to amphetamine-type substances (ATS) analysis. This type of synthetic illicit drugs has been increasingly present worldwide reaching 5% of the market on illicit drugs in 2019. The increment of their production in many clandestine laboratories and easy distribution among society are two of the main concerns towards the battle against synthetic drugs. Therefore, the first part of this review details the classification and mechanism of action of ATS in the human body. Second, the pharmacological and toxicological effects of ATS on human health are described to motivate the need of early detection of ATS. Subsequently, the most used laboratory-based and portable methods are presented and critically discussed along the review. Finally, a careful discussion on the advantages and disadvantages of portable techniques employed on the field are addressed as potential tools for on-site ATS detection by law enforcement officers. |
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 |
000723747000009 |
Publication Date |
2021-09-30 |
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 |
|
Edition |
|
ISSN |
0165-9936; 1879-3142 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.442 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 8.442 |
Call Number |
UA @ admin @ c:irua:183268 |
Serial |
7460 |
Permanent link to this record |
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Author |
Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. |
Title |
Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions |
Type |
A1 Journal Article;Plasma catalysis |
Year |
2021 |
Publication |
Acs Sustainable Chemistry & Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
Volume |
9 |
Issue |
39 |
Pages |
13151-13163 |
Keywords |
A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
Abstract |
Plasma catalysis is an emerging new technology for the electrification and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of different plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both filamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coefficients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coefficients was performed. We first show the impact of different vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that different transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts. |
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 |
000705367800004 |
Publication Date |
2021-10-04 |
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 |
|
ISSN |
2168-0485 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.951 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the financial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), 13162 |
Approved |
Most recent IF: 5.951 |
Call Number |
PLASMANT @ plasmant @c:irua:182482 |
Serial |
6811 |
Permanent link to this record |
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Author |
Alvarez-Martin, A.; Newsome, G.A.; Janssens, K. |
Title |
High-resolution mass spectrometry and nontraditional mass defect analysis of brominated historical pigments |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
Volume |
93 |
Issue |
44 |
Pages |
14851-14858 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
Abstract |
The implementation of high-resolution mass spectrometry systems offers new possibilities for the analysis of complex art samples such as historical oil paintings. However, these multicomponent systems generate large and complex data sets that require advanced visualization tools to aid interpretation, especially when no chromatographic separation is performed. In the context of this research, it was crucial to propose a data analysis tool to identify the products generated during the synthesis, drying, and aging of historical pigments. This study reports for the first time a nontraditional mass defect analysis of oil paint samples containing a fugitive brominated-organic pigment, eosin or geranium lake, by using direct infusion electrospray ionization in combination with a high-resolution Orbitrap mass spectrometer. The use of nontraditional Kendrick mass defect plots is presented in this study as a processing and visualization tool to recognize brominated species based on their specific mass defect and isotope pattern. The results demonstrate that this approach could provide valuable molecular compositional information on the degradation pathways of this pigment. We anticipate that mass defect analysis will become highly relevant in future degradation studies of many more historical organic pigments. |
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 |
000718171600037 |
Publication Date |
2021-10-29 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.32 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 6.32 |
Call Number |
UA @ admin @ c:irua:182347 |
Serial |
8038 |
Permanent link to this record |
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Author |
Newsome, G.A.; Kavich, G.; Alvarez-Martin, A. |
Title |
Interface for reproducible, multishot direct analysis of solid-phase microextraction samples |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
Volume |
92 |
Issue |
6 |
Pages |
4182-4186 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
An enclosed interface that joins a direct analysis in real time (DART) probe, solid-phase microextraction (SPME) fiber, and the inlet of a high-resolution mass spectrometer is described. Unlike other systems to couple SPME sampling to ambient mass spectrometry, the interface is able to perform discrete analyses on different areas of a single SPME fiber device for up to three technical replicate measurements of one sampling event. Inlet flow speed and desorption temperature are optimized, and reproducibility is demonstrated between replicate analyses on the same derivatized SPME fiber and with sequential fiber sampling events, yielding analyte measurement center of variance (CV) from 3 to 6%. Conditioning is also performed with the enclosed DART. The interface is a straightforward addition to commercially available technologies, and machine diagrams for custom components operated with SPME/DART/MS equipment are included. |
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 |
000526563900004 |
Publication Date |
2020-02-07 |
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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.4 |
Times cited |
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Open Access |
|
Notes |
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Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
Call Number |
UA @ admin @ c:irua:181926 |
Serial |
8113 |
Permanent link to this record |
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Author |
Alvarez-Martin, A.; Kavich, G. |
Title |
SPME-GC–MS for the off-gassing analysis of a complex museum object |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Microchemical Journal |
Abbreviated Journal |
Microchem J |
Volume |
167 |
Issue |
|
Pages |
106276 |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
Abstract |
The identification of volatile organic compounds (VOCs) emitted by a complex museum object, composed of materials of different nature, has been optimized by solid-phase microextraction coupled to gas chromatography-mass spectrometry (SPME-GC–MS). The performance of two fiber coatings and four sampling times were tested and compared in order to define the best sampling conditions. The method allowed a fair extraction of volatile and semivolatile compounds emitted naturally by the object, without any type of accelerating aging. In addition, on-fiber derivatization was applied to improve the extraction efficiency and reduce the sampling time of harmful carboxylic acids emitted by the object. The results obtained are of prime importance to show the off-gassing activity of a valuable museum object in order to take further decisions related with its storage and display conditions. |
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 |
000662640500001 |
Publication Date |
2021-04-21 |
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 |
0026-265x; 0026-265x |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
3.034 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.034 |
Call Number |
UA @ admin @ c:irua:181924 |
Serial |
8577 |
Permanent link to this record |
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Author |
Trashin, S.; Morales-Yánez, F.; Thiruvottriyur Shanmugam, S.; Paredis, L.; Carrión, E.N.; Sariego, I.; Muyldermans, S.; Polman, K.; Gorun, S.M.; De Wael, K. |
Title |
Nanobody-based immunosensor detection enhanced by photocatalytic-electrochemical redox cycling |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
Volume |
93 |
Issue |
40 |
Pages |
13606-13614 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
Abstract |
Detection of antigenic biomarkers present in trace amounts is of crucial importance for medical diagnosis. A parasitic disease, human toxocariasis, lacks an adequate diagnostic method despite its worldwide occurrence. The currently used serology tests may stay positive even years after a possibly unnoticed infection, whereas the direct detection of a re-infection or a still active infection remains a diagnostic challenge due to the low concentration of circulating parasitic antigens. We report a time-efficient sandwich immunosensor using small recombinant single-domain antibodies (nanobodies) derived from camelid heavy-chain antibodies specific to Toxocara canis antigens. An enhanced sensitivity to pg/mL levels is achieved by using a redox cycle consisting of a photocatalytic oxidation and electrochemical reduction steps. The photocatalytic oxidation is achieved by a photosensitizer generating singlet oxygen (1O2) that, in turn, readily reacts with p-nitrophenol enzymatically produced under alkaline conditions. The photooxidation produces benzoquinone that is electrochemically reduced to hydroquinone, generating an amperometric response. The light-driven process could be easily separated from the background, thus making amperometric detection more reliable. The proposed method for detection of the toxocariasis antigen marker shows superior performances compared to other detection schemes with the same nanobodies and outperforms by at least two orders of magnitude the assays based on regular antibodies, thus suggesting new opportunities for electrochemical immunoassays of challenging low levels of antigens. |
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 |
000708550500025 |
Publication Date |
2021-09-29 |
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 |
|
ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.32 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.32 |
Call Number |
UA @ admin @ c:irua:181795 |
Serial |
8290 |
Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A. |
Title |
Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
34 |
Pages |
18752-18759 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages. |
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 |
000686236800001 |
Publication Date |
2021-08-05 |
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; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:181712 |
Serial |
7005 |
Permanent link to this record |
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Author |
Renero-Lecuna, C.; Herrero, A.; Jimenez de Aberasturi, D.; Martínez-Flórez, M.; Valiente, R.; Mychinko, M.; Bals, S.; Liz-Marzán, L.M. |
Title |
Nd3+-Doped Lanthanum Oxychloride Nanocrystals as Nanothermometers |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
36 |
Pages |
19887-19896 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The development of optical nanothermometers operating in the near-infrared (NIR) is of high relevance toward temperature measurements in biological systems. We propose herein the use of Nd3+-doped lanthanum oxychloride nanocrystals as an efficient system with intense photoluminescence under NIR irradiation in the first biological transparency window and emission in the second biological window with excellent emission stability over time under 808 nm excitation, regardless of Nd3+ concentration, which can be considered as a particular strength of our system. Additionally, surface passivation through overgrowth of an inert LaOCl shell around optically active LaOCl/Nd3+ cores was found to further enhance the photoluminescence intensity and also the lifetime of the 1066 nm, 4F3/2 to 4I11/2 transition, without affecting its (ratiometric) sensitivity toward temperature changes. As required for biological applications, we show that the obtained (initially hydrophobic) nanocrystals can be readily transferred into aqueous solvents with high, long-term stability, through either ligand exchange or encapsulation with an amphiphilic polymer. |
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 |
000697335100031 |
Publication Date |
2021-09-16 |
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 |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
OpenAccess |
Notes |
The authors thank the financial support of the European Research Council (ERC-AdG-2017 787510, ERC-CoG-2019 815128) and of the European Commission (EUSMI, Grant 731019). This work was performed under the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency−Grant MDM-2017−0720. Realnano; sygmaSB |
Approved |
Most recent IF: 4.536 |
Call Number |
EMAT @ emat @c:irua:181671 |
Serial |
6831 |
Permanent link to this record |
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Author |
Golovachev, I.B.; Mychinko, M.Y.; Volkova, N.E.; Gavrilova, L.Y.; Raveau, B.; Maignan, A.; Cherepanov, V.A. |
Title |
Effect of cobalt content on the properties of quintuple perovskites Sm₂Ba₃Fe₅-xCoxO₁₅-δ |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
301 |
Issue |
|
Pages |
122324 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Quintuple perovskites Sm2Ba3Fe5-xCoxO15-delta = 0.5, 1.0 and 1.5) have been prepared by glycerin-nitrate tech- nique in air. The phase purity was confirmed by XRD. Partial substitution of Co for Fe decreases the oxygen content and thus the mean oxidation state of 3d-metals. It also slightly decreases the thermal expansion coefficient of oxides. Positive value of the Seebeck coefficient confirmed p-type conductivity, though the thermopower decreases as the Co content increases. The temperature dependence of electrical conductivity reveals a maximum at 550-750 degrees C. |
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 |
000684543700028 |
Publication Date |
2021-06-03 |
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 |
0022-4596 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.299 |
Call Number |
UA @ admin @ c:irua:181656 |
Serial |
6864 |
Permanent link to this record |
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Author |
Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
Title |
Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
37 |
Pages |
21307-21315 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. |
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 |
000697364300001 |
Publication Date |
2021-09-02 |
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; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:181571 |
Serial |
7044 |
Permanent link to this record |
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Author |
Salzmann, B.B.V.; Vliem, J.F.; Maaskant, D.N.; Post, L.C.; Li, C.; Bals, S.; Vanmaekelbergh, D. |
Title |
From CdSe nanoplatelets to quantum rings by thermochemical edge reconfiguration |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Chemistry Of Materials |
Abbreviated Journal |
Chem Mater |
Volume |
33 |
Issue |
17 |
Pages |
6853-6859 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The variation in the shape of colloidal semiconductor nanocrystals (NCs) remains intriguing. This interest goes beyond crystallography as the shape of the NC determines its energy levels and optoelectronic properties. While thermodynamic arguments point to a few or just a single shape(s), terminated by the most stable crystal facets, a remarkable variation in NC shape has been reported for many different compounds. For instance, for the well-studied case of CdSe, close-to-spherical quantum dots, rods, two-dimensional nanoplatelets, and quantum rings have been reported. Here, we report how two-dimensional CdSe nanoplatelets reshape into quantum rings. We monitor the reshaping in real time by combining atomically resolved structural characterization with optical absorption and photoluminescence spectroscopy. We observe that CdSe units leave the vertical sides of the edges and recrystallize on the top and bottom edges of the nanoplatelets, resulting in a thickening of the rims. The formation of a central hole, rendering the shape into a ring, only occurs at a more elevated temperature. |
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 |
000696553600024 |
Publication Date |
2021-08-24 |
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 |
|
Edition |
|
ISSN |
0897-4756; 1520-5002 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
7 |
Open Access |
OpenAccess |
Notes |
Hans Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO grant no. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced grant 692691 “First Step”. D.V. and L.C.P. acknowledge the Dutch NWO for financial support via the TOP-ECHO grant nr. 718.015.002. S.B acknowledges financial support from the European ERC Council, ERC Consolidator grant 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement no. 731019 (EUSMI). Realnano; sygmaSB |
Approved |
Most recent IF: 9.466 |
Call Number |
UA @ admin @ c:irua:181550 |
Serial |
6839 |
Permanent link to this record |
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Author |
Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C. |
Title |
DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
34 |
Pages |
18673-18683 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000693413400013 |
Publication Date |
2021-08-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:181538 |
Serial |
7805 |
Permanent link to this record |
|
|
|
Author |
Parrilla, M.; Joosten, F.; De Wael, K. |
Title |
Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
Volume |
348 |
Issue |
|
Pages |
130659 |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
Abstract |
Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs. |
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 |
|
Wos |
000701915600005 |
Publication Date |
2021-08-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5.401 |
Call Number |
UA @ admin @ c:irua:181307 |
Serial |
7912 |
Permanent link to this record |
|
|
|
Author |
Gonzalez-Quiroga, A.; Shtern, V.; Perreault, P.; Vandewalle, L.; Marin, G.B.; Van Geem, K.M. |
Title |
Intensifying mass and heat transfer using a high-g stator-rotor vortex chamber |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Chemical Engineering And Processing |
Abbreviated Journal |
Chem Eng Process |
Volume |
169 |
Issue |
|
Pages |
108638-11 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Vortex reactors take advantage of the synergy between enhanced heat and mass transfer rates and multifunctional phenomena at different temporal and spatial scales. Proof-of-concept experiments with our novel and innovative STAtor-Rotor VOrtex Chamber (STARVOC) confirm its advantageous features for the sustainable production of chemicals and fuels. STARVOC is a high-g contactor that uses carrier flow (gas or liquid) tangential injection to drive a rotor attached to low-friction bearings. The vortex chamber inside the rotor contains a secondary phase or phases, such as a solids bed, a liquid layer, or a suspension. Carrier fluid passes through the perforated rotor wall and contacts a densely and uniformly distributed secondary phase with enhanced slip velocities. Experiments focused on pressure profiles, rotor angular velocity, and solids azimuthal velocity. With air as the carrier fluid and different solid particle beds as the secondary phase, STARVOC reached bed azimuthal velocities up to four-fold compared to those reached in Gas-Solid Vortex Units with fully static geometry. These results show its potential to improve interfacial heat and mass transfer rates and take advantage of flow energy and angular momentum. Due to its process intensification capabilities, STARVOC is a promising alternative for the state-of-the-art chemical industry. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000704946900008 |
Publication Date |
2021-09-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0255-2701 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.234 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.234 |
Call Number |
UA @ admin @ c:irua:181062 |
Serial |
8111 |
Permanent link to this record |
|
|
|
Author |
Weiβ, R.; Gritsch, S.; Brader, G.; Nikolic, B.; Spiller, M.; Santolin, J.; Weber, H.K.; Schwaiger, N.; Pluchon, S.; Dietel, K.; Guebitz, G.; Nyanhongo, G. |
Title |
A biobased, bioactive, low CO₂ impact coating for soil improvers |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
Volume |
23 |
Issue |
17 |
Pages |
6501-6514 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Lignosulfonate-based bioactive coatings as soil improvers for lawns were developed using laccase as a biocatalyst. Incorporation of glycerol, xylitol and sorbitol as plasticizers considerably reduced the brittleness of the synthesized coatings of marine carbonate granules while thermal enzyme inactivation at 100 degrees C enabled the production of stable coatings. Heat inactivation produced stable coatings with a molecular weight of 2000 kDa and a viscosity of 4.5 x 10(-3) Pas. The desired plasticity for the spray coating of soil improver granules was achieved by the addition of 2.7% of xylitol. Agriculture beneficial microorganisms (four different Bacillus species) were integrated into the coatings. The stable coatings protected the marine calcium carbonate granules, maintained the viability of the microorganisms and showed no toxic effects on the germination and growth of model plants including corn, wheat, salad, and tomato despite a slight delay in germination. Moreover, the coatings reduced the dust formation of soil improvers by 70%. CO2 emission analysis showed potential for the reduction of up to 3.4 kg CO2-eq. kg(-1) product, making it a viable alternative to fossil-based coatings. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000683056500001 |
Publication Date |
2021-08-09 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.125 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 9.125 |
Call Number |
UA @ admin @ c:irua:180511 |
Serial |
7558 |
Permanent link to this record |
|
|
|
Author |
Gonzalez-Nelson, A.; Mula, S.; Simenas, M.; Balciunas, S.; Altenhof, A.R.; Vojvodin, C.S.; Canossa, S.; Banys, J.; Schurko, R.W.; Coudert, F.-X.; van der Veen, M.A. |
Title |
Emergence of coupled rotor dynamics in metal-organic frameworks via tuned steric interactions |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
Volume |
143 |
Issue |
31 |
Pages |
12053-12062 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The organic components in metal-organic frameworks (MOFs) are unique: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. To fully exploit linker rotation, such as in the form of molecular machines, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows researchers to tune the rotors' steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of coupled rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gear-like cooperative motion in MOFs. |
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 |
|
Wos |
000684581100022 |
Publication Date |
2021-07-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0002-7863 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.858 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 13.858 |
Call Number |
UA @ admin @ c:irua:180504 |
Serial |
6867 |
Permanent link to this record |
|
|
|
Author |
Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. |
Title |
Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
29 |
Pages |
16289-16295 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces. |
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 |
|
Wos |
000680445800055 |
Publication Date |
2021-07-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:180455 |
Serial |
6978 |
Permanent link to this record |
|
|
|
Author |
Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M. |
Title |
Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
30 |
Pages |
16417-16422 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000677722700001 |
Publication Date |
2021-07-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
4.123 |
Times cited |
4 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:180385 |
Serial |
7022 |
Permanent link to this record |
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|
|
Author |
Kummamuru, N.B.; Eimer, D.A.; Idris, Z. |
Title |
Viscosity measurement and correlation of unloaded and CO₂-loaded aqueous solutions of N-methyldiethanolamine + 2-amino-2-methyl-1-propanol |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Chemical And Engineering Data |
Abbreviated Journal |
J Chem Eng Data |
Volume |
65 |
Issue |
6 |
Pages |
3072-3078 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
This work contributes to new and complementary experimental viscosity data for blended amine mixtures of aqueous N-methyldiethanolamine + 2-amino-2-methyl-1-propanol (MDEA + AMP) solutions with and without CO2 at different temperatures and mass fractions. For the unloaded MDEA + AMP solutions, measurements were conducted with total amine mass fractions ranging from 0.30 to 0.60. In the case of CO2-loaded aqueous MDEA + AMP solutions, experiments were performed at CO2 loadings ranging from 0.11 to 0.80. Proposed correlations were used to represent viscosity at the unloaded and CO2-loaded solutions within experimental uncertainty. |
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 |
|
Wos |
000541740100016 |
Publication Date |
2020-05-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9568; 1520-5134 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.6 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.6; 2020 IF: 2.323 |
Call Number |
UA @ admin @ c:irua:180363 |
Serial |
8737 |
Permanent link to this record |
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|
|
Author |
Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. |
Title |
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
35 |
Pages |
19781-19789 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) |
Abstract |
The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models. |
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 |
|
Wos |
000691366500001 |
Publication Date |
2021-08-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:180290 |
Serial |
7951 |
Permanent link to this record |
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|
|
Author |
Beltran, V.; Marchetti, A.; Nuyts, G.; Leeuwestein, M.; Sandt, C.; Borondics, F.; De Wael, K. |
Title |
Nanoscale analysis of historical paintings by means of O‐PTIR spectroscopy : the identification of the organic particles in L’Arlésienne (portrait of Madame Ginoux) by Van Gogh |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Angewandte Chemie-International Edition |
Abbreviated Journal |
Angew Chem Int Edit |
Volume |
60 |
Issue |
42 |
Pages |
22753-22760 |
Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Optical-photothermal infrared (O-PTIR) spectroscopy is a recently developed technique that provides spectra comparable to traditional transmission FTIR spectroscopy with nanometric spatial resolution. Hence, O-PTIR is a promising candidate for the analysis of historical paintings, as well as other cultural heritage objects, but its potential has not yet been evaluated. |
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 |
|
Wos |
000694015700001 |
Publication Date |
2021-06-24 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1433-7851; 0570-0833 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
11.994 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 11.994 |
Call Number |
UA @ admin @ c:irua:179989 |
Serial |
8291 |
Permanent link to this record |
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|
Author |
Leinders, G.; Baldinozzi, G.; Ritter, C.; Saniz, R.; Arts, I.; Lamoen, D.; Verwerft, M. |
Title |
Charge Localization and Magnetic Correlations in the Refined Structure of U3O7 |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Inorganic Chemistry |
Abbreviated Journal |
Inorg Chem |
Volume |
60 |
Issue |
14 |
Pages |
10550-10564 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Atomic arrangements in the mixed-valence oxide U3O7 are refined from high-resolution neutron scattering data. The crystallographic model describes a long-range structural order in a U60O140 primitive cell (space group P42/n) containing distorted cuboctahedral oxygen clusters. By combining experimental data and electronic structure calculations accounting for spin–orbit interactions, we provide robust evidence of an interplay between charge localization and the magnetic moments carried by the uranium atoms. The calculations predict U3O7 to be a semiconducting solid with a band gap of close to 0.32 eV, and a more pronounced charge-transfer insulator behavior as compared to the well-known Mott insulator UO2. Most uranium ions (56 out of 60) occur in 9-fold and 10-fold coordinated environments, surrounding the oxygen clusters, and have a tetravalent (24 out of 60) or pentavalent (32 out of 60) state. The remaining uranium ions (4 out of 60) are not contiguous to the oxygen cuboctahedra and have a very compact, 8-fold coordinated environment with two short (2 × 1.93(3) Å) “oxo-type” bonds. The higher Hirshfeld charge and the diamagnetic character point to a hexavalent state for these four uranium ions. Hence, the valence state distribution corresponds to 24/60 × U(IV) + 32/60 U(V) + 4/60 U(VI). The tetravalent and pentavalent uranium ions are predicted to carry noncollinear magnetic moments (with amplitudes of 1.6 and 0.8 μB, respectively), resulting in canted ferromagnetic order in characteristic layers within the overall fluorite-related structure. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000675430900049 |
Publication Date |
2021-07-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.857 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD – Spent Fuel CORrosion MODeling). This work was performed in part using HPC resources from GENCI-IDRIS (Grants 2020-101450 and 2020-101601), and in part by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. GL thanks E. Suard and C. Schreinemachers for assistance during the neutron scattering experiments at the ILL. GB acknowledges V. Petříček for suggestions on using JANA2006. |
Approved |
Most recent IF: 4.857 |
Call Number |
EMAT @ emat @c:irua:179907 |
Serial |
6801 |
Permanent link to this record |
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|
Author |
Dubinina, T.; Maklakov, S.; Petrusevich, E.; Borisova, N.E.; Trashin, S.A.; De Wael, K.; Tomilova, L.G. |
Title |
Photoactive layers for photovoltaics based on near-infrared absorbing aryl-substituted naphthalocyanine complexes : preparation and investigation of properties |
Type |
A1 Journal article |
Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
Volume |
45 |
Issue |
32 |
Pages |
14815-14821 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Photoactive layers based on aryl- and aryloxy-substituted naphthalocyanines and conductive polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were prepared using the spin-coating technique and their conductivity was tested in dark and under illumination. For this purpose novel octa-2-naphthoxy-substituted naphthalocyanines were synthesized starting from 6,7-di(2-naphthoxy)naphthalene-2,3-dicarbonitrile. For those novel naphthalocyanine complexes, spectral and electrochemical data were measured and compared with corresponding ones for other aryl-substituted analogues. In comparison to the previously studied naphthalocyanines with alkyl- and phenyl- groups, the formal oxidation and reduction potentials were rather similar. All target complexes demonstrate intense near-infrared absorption at 760-790 nm, which is about 30 nm bathochromically shifted in thin films. The photo-resistive effect was found increasing from composites comprised of naphthoxy- to phenyl-substituted naphthalocyanines. This peculiarity was explained by using optical and atomic force microscopy in terms of different sizes of aggregates formed. The photo-response time for novel composited was approximately 3 s, which is about 20 times faster than measured previously for the films deposited via the drop-casting technique. |
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 |
000680389800001 |
Publication Date |
2021-07-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.269 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.269 |
Call Number |
UA @ admin @ c:irua:179884 |
Serial |
8379 |
Permanent link to this record |
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|
Author |
Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
Title |
Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
26 |
Pages |
14409-14415 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics. |
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 |
000672734100027 |
Publication Date |
2021-06-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:179850 |
Serial |
7719 |
Permanent link to this record |
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Author |
Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. |
Title |
Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
28 |
Pages |
15216-15223 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems. |
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 |
000670553900001 |
Publication Date |
2021-06-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:179827 |
Serial |
7042 |
Permanent link to this record |
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Author |
Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. |
Title |
Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
28 |
Pages |
15319-15328 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration. |
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 |
000672406800001 |
Publication Date |
2021-06-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:179809 |
Serial |
7027 |
Permanent link to this record |
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Author |
Arenas-Vivo, A.; Rojas, S.; Ocaña, I.; Torres, A.; Liras, M.; Salles, F.; Arenas-Esteban, D.; Bals, S.; Ávila, D.; Horcajada, P. |
Title |
Ultrafast reproducible synthesis of a Ag-nanocluster@MOF composite and its superior visible-photocatalytic activity in batch and in continuous flow |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
Volume |
9 |
Issue |
28 |
Pages |
15704-15713 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The (photo)catalytic properties of metal–organic frameworks (MOFs) can be enhanced by post-synthetic inclusion of metallic species in their porosity. Due to their extraordinarily high surface area and well defined porous structure, MOFs can be used for the stabilization of metal nanoparticles with adjustable size within their porosity. Originally, we present here an optimized ultrafast photoreduction protocol for the<italic>in situ</italic>synthesis of tiny and monodisperse silver nanoclusters (AgNCs) homogeneously supported on a photoactive porous titanium carboxylate MIL-125-NH<sub>2</sub>MOF. The strong metal–framework interaction between –NH<sub>2</sub>and Ag atoms influences the AgNC growth, leading to the surfactant-free efficient catalyst AgNC@MIL-125-NH<sub>2</sub>with improved visible light absorption. The potential use of AgNC@MIL-125-NH<sub>2</sub>was further tested in challenging applications: (i) the photodegradation of the emerging organic contaminants (EOCs) methylene blue (MB-dye) and sulfamethazine (SMT-antibiotic) in water treatment, and (ii) the catalytic hydrogenation of<italic>p</italic>-nitroaniline (4-NA) to<italic>p</italic>-phenylenediamine (PPD) with industrial interest. It is noteworthy that compared with the pristine MIL-125-NH<sub>2</sub>, the composite presents an improved catalytic activity and stability, being able to photodegrade 92% of MB in 60 min and 96% of SMT in 30 min, and transform 100% of 4-NA to PPD in 30 min. Aside from these very good results, this study describes for the first time the use of a MOF in a visible light continuous flow reactor for wastewater treatment. With only 10 mg of AgNC@MIL-125-NH<sub>2</sub>, high SMT removal efficiency over 70% is maintained after >2 h under water flow conditions found in real wastewater treatment plants, signaling a future real application of MOFs in water remediation. |
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 |
000671839200001 |
Publication Date |
2021-06-21 |
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 |
|
Edition |
|
ISSN |
2050-7488 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.867 |
Times cited |
18 |
Open Access |
OpenAccess |
Notes |
Comunidad de Madrid, CAM PEJD-2016/IND-2828 Talento Modality 2, 2017-T2/IND-5149 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, Raphuel project (ENE2016-79608-C2-1-R) Retos Project MAT2017-84385-R ; Ministerio de Ciencia e Innovación, Juan de la Cierva Incorporación Fellowship (grant agreement no. IJC2019-038894-I) MOFSEIDON project (PID2019-104228RB-I00) Ramón y Cajal, Grant Agreements 2014-15039 and 2015-18677 ; Fundación BBVA, IN[17]CBBQUI_0197 ; H2020 European Research Council, ERC Consolidator Grant REALNANO 815128 Grant Agreement no. 731019 (EUSMI) ; sygmaSB; |
Approved |
Most recent IF: 8.867 |
Call Number |
EMAT @ emat @c:irua:179791 |
Serial |
6802 |
Permanent link to this record |
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Author |
Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. |
Title |
Lipid Oxidation: Role of Membrane Phase-Separated Domains |
Type |
A1 Journal Article |
Year |
2021 |
Publication |
Journal Of Chemical Information And Modeling |
Abbreviated Journal |
J Chem Inf Model |
Volume |
61 |
Issue |
6 |
Pages |
2857-2868 |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
Abstract |
Lipid oxidation is associated with several inflammatory and neurodegenerative diseases, but many questions to unravel its effects on biomembranes are still open due to the complexity of the topic. For instance, recent studies indicated that phase-separated domains can have a significant effect on membrane function. It is reported that domain interfaces are “hot spots” for pore formation, but the underlying mechanisms and the effect of oxidation-induced phase separation on membranes remain elusive. Thus, to evaluate the permeability of the membrane coexisting of liquid-ordered (Lo) and liquid-disordered (Ld) domains, we performed atomistic molecular dynamics simulations. Specifically, we studied the membrane permeability of nonoxidized or oxidized homogeneous membranes (single-phase) and at the Lo/Ld domain interfaces of heterogeneous membranes, where the Ld domain is composed of either oxidized or nonoxidized lipids. Our simulation results reveal that the addition of only 1.5% of lipid aldehyde molecules at the Lo/Ld domain interfaces of heterogeneous membranes increases the membrane permeability, whereas their addition at homogeneous membranes does not have any effect. This study is of interest for a better understanding of cancer treatment methods based on oxidative stress (causing among others lipid oxidation), such as plasma medicine and photodynamic therapy. |
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 |
000669541400034 |
Publication Date |
2021-06-28 |
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 |
|
ISSN |
1549-9596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.76 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; Coordenação de Aperfeiçoamento de Pessoal de NÃvel Superior; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for the scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. |
Approved |
Most recent IF: 3.76 |
Call Number |
PLASMANT @ plasmant @c:irua:179766 |
Serial |
6806 |
Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Mortazavi, B.; Ziabari, A.A.; Khatibani, A.B.; Nguyen, C., V; Ghergherehchi, M.; Gogova, D. |
Title |
Point defects in a two-dimensional ZnSnN₂ nanosheet : a first-principles study on the electronic and magnetic properties |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
23 |
Pages |
13067-13075 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The reduction of dimensionality is a very effective way to achieve appealing properties in two-dimensional materials (2DMs). First-principles calculations can greatly facilitate the prediction of 2DM properties and find possible approaches to enhance their performance. We employed first-principles calculations to gain insight into the impact of different types of point defects (vacancies and substitutional dopants) on the electronic and magnetic properties of a ZnSnN2 (ZSN) monolayer. We show that Zn, Sn, and N + Zn vacancy-defected structures are p-type conducting, while the defected ZSN with a N vacancy is n-type conducting. For substitutional dopants, we found that all doped structures are thermally and energetically stable. The most stable structure is found to be B-doping at the Zn site. The highest work function value (5.0 eV) has been obtained for Be substitution at the Sn site. Li-doping (at the Zn site) and Be-doping (at the Sn site) are p-type conducting, while B-doping (at the Zn site) is n-type conducting. We found that the considered ZSN monolayer-based structures with point defects are magnetic, except those with the N vacancy defects and Be-doped structures. The ab initio molecular dynamics simulations confirm that all substitutionally doped and defected structures are thermally stable. Thus, our results highlight the possibility of tuning the magnetism in ZnSnN2 monolayers through defect engineering. |
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 |
000664312500063 |
Publication Date |
2021-06-03 |
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 |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:179741 |
Serial |
7012 |
Permanent link to this record |
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Author |
Mirbagheri, N.; Campos, R.; Ferapontova, E.E. |
Title |
Electrocatalytic oxidation of water by OH- – and H₂O-capped IrOx nanoparticles electrophoretically deposited on graphite and basal plane HOPG : effect of the substrate electrode |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Chemelectrochem |
Abbreviated Journal |
Chemelectrochem |
Volume |
8 |
Issue |
9 |
Pages |
1632-1641 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Iridium oxide (IrOx) is one of the most efficient electrocatalysts for water oxidation reaction (WOR). Here, WOR electrocatalysis by 1.6 nm IrOx nanoparticles (NPs) electrophoretically deposited onto spectroscopic graphite (Gr) and basal plane highly ordered pyrolytic graphite (HOPG) was studied as a function of NPs' capping ligands and electrodeposition substrate. On Gr, OH-- and H2O-capped NPs exhibited close sub-monolayer surface coverages and specific electrocatalytic activity of 18.9-23.5 mA nmol(-1) of Ir-IV/V sites, at 1 V and pH 7. On HOPG, OH--capped NPs produced films with a diminished WOR activity of 5.17 +/- 2.40 mA nmol(-1). Electro-wettability-induced changes impeded electrophoretic deposition of H2O-capped NPs on HOPG, WOR currents being 25-fold lower than observed for OH--capped ones. The electrocatalysis efficiency correlated with hydrophilic properties of the substrate electrodes, affecting morphological and as a result catalytic properties of the formed IrOx films. These results, important both for studied and related carbon nanomaterials systems, allow fine-tuning of electrocatalysis by a proper choice of the substrate electrode. |
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 |
000664219100012 |
Publication Date |
2021-04-16 |
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 |
|
ISSN |
2196-0216 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.136 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.136 |
Call Number |
UA @ admin @ c:irua:179719 |
Serial |
7859 |
Permanent link to this record |