| Records |
| Author |
Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. |
| Title |
Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
8 |
Pages |
4865-4873 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. |
| 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 |
000625306100038 |
Publication Date  |
2021-02-05 |
| 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:177659 |
Serial |
6986 |
| 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. |
| Title |
NOxproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
| Volume |
23 |
Issue |
4 |
Pages |
1748-1757 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| 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. |
| 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 |
000629630600021 |
Publication Date |
2021-01-28 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
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Edition |
|
| ISSN |
1463-9262 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.125 |
Times cited |
|
Open Access |
OpenAccess |
| 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 |
| Call Number |
PLASMANT @ plasmant @c:irua:176022 |
Serial |
6678 |
| Permanent link to this record |
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| |
| Author |
Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. |
| Title |
Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
154 |
Issue |
4 |
Pages |
044702 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
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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 |
000630495600001 |
Publication Date |
2021-01-28 |
| 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 |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
|
Open Access |
OpenAccess |
| 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 |
| Call Number |
EMAT @ emat @c:irua:177566 |
Serial |
6748 |
| 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. |
| Title |
The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Chemical Communications |
Abbreviated Journal |
Chem Commun |
| Volume |
57 |
Issue |
15 |
Pages |
1903-1906 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| 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. |
| 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 |
000620719300011 |
Publication Date |
2021-01-18 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1359-7345 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.319 |
Times cited |
5 |
Open Access |
OpenAccess |
| 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 |
| Call Number |
EMAT @ emat @c:irua:176542 |
Serial |
6702 |
| Permanent link to this record |
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| |
| Author |
Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. |
| 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 |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
7 |
Pages |
4205-4216 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| 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. |
| 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 |
000621595300016 |
Publication Date |
2021-01-18 |
| 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 |
| Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
| 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 |
| Call Number |
PLASMANT @ plasmant @c:irua:176672 |
Serial |
6742 |
| 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. |
| Title |
Halide perovskite-lead chalcohalide nanocrystal heterostructures |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| Volume |
143 |
Issue |
3 |
Pages |
1435-1446 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000614064400024 |
Publication Date |
2021-01-15 |
| 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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
13.858 |
Times cited |
54 |
Open Access |
OpenAccess |
| 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 |
| Call Number |
UA @ admin @ c:irua:176584 |
Serial |
6726 |
| 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. |
| 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 |
| Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| Volume |
410 |
Issue |
|
Pages |
128234 |
| 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) |
| 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. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000623394200004 |
Publication Date |
2021-01-09 |
| 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 |
| Impact Factor |
6.216 |
Times cited |
15 |
Open Access |
OpenAccess |
| 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 |
| Call Number |
EMAT @ emat @c:irua:174591 |
Serial |
6662 |
| Permanent link to this record |
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| Author |
Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. |
| Title |
Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
| Volume |
93 |
Issue |
4 |
Pages |
2394-2402 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
| 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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Thesis |
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Place of Publication |
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Editor |
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Wos |
000618089100063 |
Publication Date |
2021-01-04 |
| 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 |
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| 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 |
Not_Open_Access |
| Notes |
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Approved |
Most recent IF: 6.32 |
| Call Number |
UA @ admin @ c:irua:176206 |
Serial |
7864 |
| Permanent link to this record |
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| Author |
Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. |
| Title |
Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
295 |
Issue |
|
Pages |
121914 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| 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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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000615711800013 |
Publication Date |
2020-12-17 |
| 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 |
0022-4596 |
ISBN |
|
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:176663 |
Serial |
6739 |
| Permanent link to this record |
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| Author |
Roegiers, J.; Denys, S. |
| Title |
Development of a novel type activated carbon fiber filter for indoor air purification |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| Volume |
417 |
Issue |
|
Pages |
128109 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
A novel type of activated carbon fiber filter was developed for indoor air purification. The filter is equipped with electrodes for thermo-electrical regeneration at the point of saturation. The electrodes are arranged in such a way that the filter forms a pleated structure with an electrode in the tip of each pleat. This allows for a uniform temperature distribution on the filter surface during the regeneration process and the pleated structure reduces the overall pressure drop across the filter. The latter was validated by Computational Fluid Dynamics, using Darcy-Forchheimer parameters derived in previous work. The CFD model was further used to perform a virtual sensitivity study in search for the optimal ACF filter design by varying the pleat length, pleat height and filter thickness. Finally, adsorption and desorption properties were investigated with acetaldehyde and toluene as model compounds. Freundlich and Langmuir adsorption parameters, derived in previous work were successfully validated with a Multiphysics model. |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000653229500132 |
Publication Date |
2020-12-15 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.216 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 6.216 |
| Call Number |
UA @ admin @ c:irua:174105 |
Serial |
7800 |
| Permanent link to this record |
| |
|
| |
| Author |
Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J. |
| Title |
Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Coordination Chemistry Reviews |
Abbreviated Journal |
Coordin Chem Rev |
| Volume |
430 |
Issue |
|
Pages |
213655 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000615299000008 |
Publication Date |
2020-12-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0010-8545 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
13.324 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 13.324 |
| Call Number |
UA @ admin @ c:irua:176731 |
Serial |
6715 |
| Permanent link to this record |
| |
|
| |
| Author |
Imran, M.; Ramade, J.; Di Stasio, F.; De Franco, M.; Buha, J.; Van Aert, S.; Goldoni, L.; Lauciello, S.; Prato, M.; Infante, I.; Bals, S.; Manna, L. |
| Title |
Alloy CsCdxPb1–xBr3Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Chemistry Of Materials |
Abbreviated Journal |
Chem Mater |
| Volume |
32 |
Issue |
|
Pages |
acs.chemmater.0c03825 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Various strategies have been proposed to engineer the band gap of metal halide perovskite nanocrystals (NCs) while preserving their structure and composition and thus ensuring spectral stability of the emission color. An aspect that has only been marginally investigated is how the type of surface passivation influences the structural/color stability of AMX3 perovskite NCs composed of two different M2+ cations. Here, we report the synthesis of blue-emitting Cs-oleate capped CsCdxPb1–xBr3 NCs, which exhibit a cubic perovskite phase containing Cd-rich domains of Ruddlesden–Popper phases (RP phases). The RP domains spontaneously transform into pure orthorhombic perovskite ones upon NC aging, and the emission color of the NCs shifts from blue to green over days. On the other hand, postsynthesis ligand exchange with various Cs-carboxylate or ammonium bromide salts, right after NC synthesis, provides monocrystalline NCs with cubic phase, highlighting the metastability of RP domains. When NCs are treated with Cs-carboxylates (including Cs-oleate), most of the Cd2+ ions are expelled from NCs upon aging, and the NCs phase evolves from cubic to orthorhombic and their emission color changes from blue to green. Instead, when NCs are coated with ammonium bromides, the loss of Cd2+ ions is suppressed and the NCs tend to retain their blue emission (both in colloidal dispersions and in electroluminescent devices), as well as their cubic phase, over time. The improved compositional and structural stability in the latter cases is ascribed to the saturation of surface vacancies, which may act as channels for the expulsion of Cd2+ ions from NCs. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000603288800034 |
Publication Date |
2020-12-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.6 |
Times cited |
44 |
Open Access |
OpenAccess |
| Notes |
European Commission; Fonds Wetenschappelijk Onderzoek, G.0267.18N ; H2020 European Research Council, 770887 815128 851794 ; We acknowledge funding from the FLAG-ERA JTC2019 project PeroGas. S.B., and S.V.A. acknowledges funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants #815128REALNANO and #770887PICOMETRICS) and from the Research Foundation Flanders (FWO, Belgium) through project funding G.0267.18N. F.D.S. acknowledges the funding from ERC starting grant NANOLED (851794). The computational work was carried out on the Dutch National e-infrastructure with the support of the SURF Cooperative; sygma |
Approved |
Most recent IF: 8.6; 2020 IF: 9.466 |
| Call Number |
EMAT @ emat @c:irua:174004 |
Serial |
6659 |
| Permanent link to this record |
| |
|
| |
| Author |
Albrecht, W.; Bals, S. |
| Title |
Fast Electron Tomography for Nanomaterials |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
|
Issue |
|
Pages |
acs.jpcc.0c08939 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Electron tomography (ET) has become a well-established technique to visualize nanomaterials in three dimensions. A vast richness in information can be gained by ET, but the conventional acquisition of a tomography series is an inherently slow process on the order of 1 h. The slow acquisition limits the applicability of ET for monitoring dynamic processes or visualizing nanoparticles, which are sensitive to the electron beam. In this Perspective, we summarize recent work on the development of emerging experimental and computational schemes to enhance the data acquisition process. We particularly focus on the application of these fast ET techniques for beam-sensitive materials and highlight insight into dynamic transformations of nanoparticles under external stimuli, which could be gained by fast in situ ET. Moreover, we discuss challenges and possible solutions for simultaneously increasing the speed and quality of fast ET. |
| 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 |
000608876900003 |
Publication Date |
2020-11-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
26 |
Open Access |
OpenAccess |
| Notes |
H2020 Research Infrastructures, 823717 ; H2020 European Research Council, 815128 ; The authors acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grant No. 815128-REALNANO) and the European Commission (EUSMI). The authors furthermore acknowledge funding from the European Union’s Horizon 2020 research and innovation program, ESTEEM3. The authors also acknowledge contributions from all co-workers that have contributed over the years: J. Batenburg and co-workers, A. Béché, E. Bladt, L. Liz-Marzán and co-workers, H. Pérez Garza and co-workers, A. Skorikov, S. Skrabalak and co-workers, S. Van Aert, A. van Blaaderen and co-workers, H. Vanrompay, and J. Verbeeck.; sygma |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
| Call Number |
EMAT @ emat @c:irua:173965 |
Serial |
6656 |
| Permanent link to this record |
| |
|
| |
| Author |
Michiels, R.; Engelmann, Y.; Bogaerts, A. |
| Title |
Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
124 |
Issue |
47 |
Pages |
25859-25872 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
| Abstract |
We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized. |
| 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 |
000595545800023 |
Publication Date |
2020-11-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 15.07.2021 |
| Notes |
Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
| Call Number |
PLASMANT @ plasmant @c:irua:173864 |
Serial |
6443 |
| Permanent link to this record |
| |
|
| |
| Author |
Bottari, F.; Daems, E.; de Vries, A.-M.; Van Wielendaele, P.; Trashin, S.; Blust, R.; Sobott, F.; Madder, A.; Martins, J.C.; De Wael, K. |
| Title |
Do aptamers always bind? The need for a multifaceted analytical approach when demonstrating binding affinity between aptamer and low molecular weight compounds |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| Volume |
142 |
Issue |
46 |
Pages |
jacs.0c08691-19630 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Medical Biochemistry |
| Abstract |
In this manuscript, we compare different analytical methodologies to validate or disprove the binding capabilities of aptamer sequences. This was prompted by the lack of a universally accepted and robust quality control protocol for the characterization of aptamer performances coupled with the observation of independent yet inconsistent data sets in the literature. As an example, we chose three aptamers with a reported affinity in the nanomolar range for ampicillin, a β-lactam antibiotic, used as biorecognition elements in several detection strategies described in the literature. Application of a well-known colorimetric assay based on aggregation of gold nanoparticles (AuNPs) yielded conflicting results with respect to the original report. Therefore, ampicillin binding was evaluated in solution using isothermal titration calorimetry (ITC), native nano-electrospray ionization mass spectrometry (native nESI-MS), and 1H-nuclear magnetic resonance spectroscopy (1H NMR). By coupling the thermodynamic data obtained with ITC with the structural information on the binding event given by native nESI-MS and 1H NMR we could verify that none of the ampicillin aptamers show any specific binding with their intended target. The effect of AuNPs on the binding event was studied by both ITC and 1H NMR, again without providing positive evidence of ampicillin binding. To validate the performance of our analytical approach, we investigated two well-characterized aptamers for cocaine/quinine (MN4), chosen for its nanomolar range affinity, and l-argininamide (1OLD) to show the versatility of our approach. The results clearly indicate the need for a multifaceted analytical approach, to unequivocally establish the actual detection potential and performance of aptamers aimed at small organic molecules. |
| 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 |
000592911000024 |
Publication Date |
2020-11-09 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0002-7863 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
15 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 15; 2020 IF: 13.858 |
| Call Number |
UA @ admin @ c:irua:173136 |
Serial |
6488 |
| Permanent link to this record |
| |
|
| |
| Author |
Truta, F.; Florea, A.; Cernat, A.; Tertis, M.; Hosu, O.; De Wael, K.; Cristea, C. |
| Title |
Tackling the problem of sensing commonly abused drugs through nanomaterials and (bio)recognition approaches |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Frontiers In Chemistry |
Abbreviated Journal |
Front Chem |
| Volume |
8 |
Issue |
|
Pages |
561638 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
We summarize herein the literature in the last decade, involving the use of nanomaterials and various (bio)recognition elements, such as antibodies, aptamers and molecularly imprinted polymers, for the development of sensitive and selective (bio)sensors for illicit drugs with a focus on electrochemical transduction systems. The use and abuse of illicit drugs remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of “emerging pollutants,” as their consumption has increased tremendously in recent years. Nanomaterials, antibodies, aptamers and molecularly imprinted polymers have gained much attention over the last decade in the development of (bio)sensors for a myriad of applications. The applicability of these (nano)materials, functionalized or not, has significantly increased, and are therefore highly suitable for use in the detection of drugs. Lately, such functionalized nanoscale materials have assisted in the detection of illicit drugs fingerprints, providing large surface area, functional groups and unique properties that facilitate sensitive and selective sensing. The review discusses the types of commonly abused drugs and their toxicological implications, classification of functionalized nanomaterials (graphene, carbon nanotubes), their fabrication, and their application on real samples in different fields of forensic science. Biosensors for drugs of abuse from the last decade's literature are then exemplified. It also offers insights into the prospects and challenges of bringing the functionalized nanobased technology to the end user in the laboratories or in-field. |
| 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 |
000589960100001 |
Publication Date |
2020-11-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2296-2646 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.5 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 5.5; 2020 IF: 3.994 |
| Call Number |
UA @ admin @ c:irua:174278 |
Serial |
8639 |
| Permanent link to this record |
| |
|
| |
| Author |
Xu, X.; Jones, M.A.; Cassidy, S.J.; Manuel, P.; Orlandi, F.; Batuk, M.; Hadermann, J.; Clarke, S.J. |
| Title |
Magnetic Ordering in the Layered Cr(II) Oxide Arsenides Sr2CrO2Cr2As2and Ba2CrO2Cr2As2 |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Inorganic Chemistry |
Abbreviated Journal |
Inorg Chem |
| Volume |
59 |
Issue |
21 |
Pages |
15898-15912 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Sr2CrO2Cr2As2 and Ba2CrO2Cr2As2 with Cr2+ ions in CrO2 sheets and in CrAs layers crystallize with the Sr2Mn3Sb2O2 structure (space group I4/mmm, Z = 2) and lattice parameters a = 4.00800(2) Å, c = 18.8214(1) Å (Sr2CrO2Cr2As2) and a = 4.05506(2) Å, c = 20.5637(1) Å (Ba2CrO2Cr2As2) at room temperature. Powder neutron diffraction reveals checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the arsenide layers below TN1Sr, of 600(10) K (Sr2CrO2Cr2As2) and TN1Ba 465(5) K (Ba2CrO2Cr2As2) with the moments initially directed perpendicular to the layers in both compounds. Checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the oxide layer below 230(5) K for Ba2CrO2Cr2As2 occurs with these moments also perpendicular to the layers, consistent with the orientation preferences of d4 moments in the two layers. In contrast, below 330(5) K in Sr2CrO2Cr2As2, the oxide layer Cr2+ moments are initially oriented in the CrO2 plane; but on further cooling, these moments rotate to become perpendicular to the CrO2 planes, while the moments in the arsenide layers rotate by 90° with the moments on the two sublattices remaining orthogonal throughout [behavior recently reported independently by Liu et al. [Liu et al. Phys. Rev. B 2018, 98, 134416]]. In Sr2CrO2Cr2As2, electron diffraction and high resolution powder X-ray diffraction data show no evidence for a structural distortion that would allow the two Cr2+ sublattices to couple, but high resolution neutron powder diffraction data suggest a small incommensurability between the magnetic structure and the crystal structure, which may account for the coupling of the two sublattices and the observed spin reorientation. The saturation values of the Cr2+ moments in the CrO2 layers (3.34(1) μB (for Sr2CrO2Cr2As2) and 3.30(1) μB (for Ba2CrO2Cr2As2)) are larger than those in the CrAs layers (2.68(1) μB for Sr2CrO2Cr2As2 and 2.298(8) μB for Ba2CrO2Cr2As2) reflecting greater covalency in the arsenide layers. |
| 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 |
000588738100035 |
Publication Date |
2020-11-02 |
| 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 |
4.6 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
We thank the UK EPSRC (EP/M020517/1 and EP/P018874/ 1) and the Leverhulme Trust (RPG-2014-221) for funding and the ISIS pulsed neutron and muon source (RB1610357 and RB1700075) and the Diamond Light Source Ltd. (EE13284 and EE18786) for the award of beam time. We thank Dr. A. Baker and Dr. C. Murray for support on I11. |
Approved |
Most recent IF: 4.6; 2020 IF: 4.857 |
| Call Number |
EMAT @ emat @c:irua:176058 |
Serial |
6704 |
| Permanent link to this record |
| |
|
| |
| Author |
Chizhov, As.; Rumyantseva, Mn.; Drozdov, Ka.; Krylov, Iv.; Batuk, M.; Hadermann, J.; Filatova, Dg.; Khmelevsky, No.; Kozlovsky, Vf.; Maltseva, Ln.; Gaskov, Am. |
| Title |
Photoresistive gas sensor based on nanocrystalline ZnO sensitized with colloidal perovskite CsPbBr3 nanocrystals |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
329 |
Issue |
|
Pages |
129035 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The development of sensor materials of which gas sensitivity activates under light illumination is of great importance for the design of portable gas analyzers with low power consumption. In the present work a ZnO/CsPbBr3 nanocomposite based on nanocrystalline ZnO and colloidal cubic-shaped perovskite CsPbBr3 nanocrystals (NCs) capped by oleic acide and oleylamine was synthesized. The individual materials and obtained nanocomposite are characterized by x-ray diffraction, low-temperature nitrogen adsorption, x-ray photoelectron spectroscopy, high angle annular dark field scanning transmission electron microscopy with energy-dispersive Xray spectroscopy mapping and UV-vis absorption spectroscopy. The spectral dependence of the photoconductivity of the ZnO/CsPbBr3 nanocomposite reveals a well-defined peak that strongly correlates with the its optical absorption spectrum. The nanocomposite ZnO/CsPbBr3 shows enhanced photoresponse under visible light illumination (lambda(max) = 470 nm, 8 mW/cm(2)) in air, oxygen and argone, compared with pure nanocrystalline ZnO. Under periodic illumination in the temperature range of 25-100 degrees C, the ZnO/CsPbBr3 nanocomposite shows a sensor response to 0.5-3.0 ppm NO2, unlike pure nanocrystalline ZnO matrix, which demonstrates sensor sensitivity to NO2 under the same conditions above 100 degrees C. The effects of humidity on the sensor signal and photoresponse are also discussed. |
| 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 |
000612060700009 |
Publication Date |
2020-10-25 |
| 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 |
The reported study was funded by RFBR according to the research project N◦ 18-33-01004 and in part by a grant from the St. Petersburg State University – Event 3-2018 (id: 46380300). Element mapping for sensors were supported by M.V. Lomonosov Moscow State University Program of Development (X-ray fluorescence spectrometer Tornado M4 plus). |
Approved |
Most recent IF: 5.401 |
| Call Number |
EMAT @ emat @c:irua:176123 |
Serial |
6707 |
| Permanent link to this record |
| |
|
| |
| Author |
van ‘t Veer, K.; Engelmann, Y.; Reniers, F.; Bogaerts, A. |
| Title |
Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
124 |
Issue |
42 |
Pages |
22871-22883 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
| Abstract |
Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the filamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of filamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identified as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis. |
| 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 |
000585970300002 |
Publication Date |
2020-10-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;This research was supported by the Excellence of Science FWOFNRS 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. The authors would also like to thank Järi Van den Hoek and Dr. Yury Gorbanev for providing the experimentally measured electrical characteristics and Dr. Fatme Jardali for creating the TOC graphics. |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
| Call Number |
PLASMANT @ plasmant @c:irua:173587 |
Serial |
6428 |
| Permanent link to this record |
| |
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| |
| Author |
Schram, J.; Parrilla, M.; Sleegers, N.; Samyn, N.; Bijvoets, S.M.; Heerschop, M.W.J.; van Nuijs, A.L.N.; De Wael, K. |
| Title |
Identifying Electrochemical Fingerprints of Ketamine with Voltammetry and Liquid Chromatography–Mass Spectrometry for Its Detection in Seized Samples |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
| Volume |
92 |
Issue |
19 |
Pages |
13485-13492 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
| Abstract |
Herein, a straightforward electrochemical approach for the determination of ketamine in street samples and seizures is presented by employing screen-printed electrodes (SPE). Square wave voltammetry (SWV) is used to study the electrochemical behavior of the illicit drug, thus profiling the different oxidation states of the substance at different pHs. Besides, the oxidation pathway of ketamine on SPE is investigated for the first time with liquid chromatography–high-resolution mass spectrometry. Under the optimized conditions, the calibration curve of ketamine at buffer solution (pH 12) exhibits a sensitivity of 8.2 μA μM–1, a linear relationship between 50 and 2500 μM with excellent reproducibility (RSD = 2.2%, at 500 μM, n = 7), and a limit of detection (LOD) of 11.7 μM. Subsequently, binary mixtures of ketamine with adulterants and illicit drugs are analyzed with SWV to investigate the electrochemical fingerprint. Moreover, the profile overlapping between different substances is addressed by the introduction of an electrode pretreatment and the integration of a tailor-made script for data treatment. Finally, the approach is tested on street samples from forensic seizures. Overall, this system allows for the on-site identification of ketamine by law enforcement agents in an easy-to-use and rapid manner on cargos and seizures, thereby disrupting the distribution channel and avoiding the illicit drug reaching the end-user. |
| 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 |
000580426800091 |
Publication Date |
2020-10-06 |
| 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 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.4 |
Times cited |
|
Open Access |
|
| Notes |
Universiteit Antwerpen; H2020 Societal Challenges, 833787 ; Fonds Wetenschappelijk Onderzoek, 1S3765817N 1SB8120N ; |
Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
| Call Number |
AXES @ axes @c:irua:170523 |
Serial |
6435 |
| Permanent link to this record |
| |
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| |
| Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
| Title |
Free energy barriers from biased molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
153 |
Issue |
11 |
Pages |
114118 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. |
| 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 |
000574665600004 |
Publication Date |
2020-09-21 |
| 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 |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.4 |
Times cited |
|
Open Access |
|
| Notes |
Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). 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. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
| Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
| Permanent link to this record |
| |
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| |
| Author |
Hollevoet, L.; Jardali, F.; Gorbanev, Y.; Creel, J.; Bogaerts, A.; Martens, J.A. |
| Title |
Towards green ammonia synthesis through plasma-driven nitrogen oxidation and catalytic reduction |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Angewandte Chemie-International Edition |
Abbreviated Journal |
Angew Chem Int Edit |
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Ammonia is an industrial large-volume chemical, with its main application in fertilizer production. It also attracts increasing attention as a green-energy vector. Over the past century, ammonia production has been dominated by the Haber-Bosch process, in which a mixture of nitrogen and hydrogen gas is converted to ammonia at high temperatures and pressures. Haber-Bosch processes with natural gas as the source of hydrogen are responsible for a significant share of the global CO(2)emissions. Processes involving plasma are currently being investigated as an alternative for decentralized ammonia production powered by renewable energy sources. In this work, we present the PNOCRA process (plasma nitrogen oxidation and catalytic reduction to ammonia), combining plasma-assisted nitrogen oxidation and lean NO(x)trap technology, adopted from diesel-engine exhaust gas aftertreatment technology. PNOCRA achieves an energy requirement of 4.6 MJ mol(-1)NH(3), which is more than four times less than the state-of-the-art plasma-enabled ammonia synthesis from N(2)and H(2)with reasonable yield (>1 %). |
| 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 |
000580489400001 |
Publication Date |
2020-09-21 |
| 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 |
1433-7851; 0570-0833 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
16.6 |
Times cited |
1 |
Open Access |
|
| Notes |
; We gratefully acknowledge the financial support by the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108). J.A.M. and A.B. acknowledge the Flemish Government for long-term structural funding (Methusalem). ; |
Approved |
Most recent IF: 16.6; 2020 IF: 11.994 |
| Call Number |
UA @ admin @ c:irua:173589 |
Serial |
6634 |
| Permanent link to this record |
| |
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| |
| Author |
Monico, L.; Cotte, M.; Vanmeert, F.; Amidani, L.; Janssens, K.; Nuyts, G.; Garrevoet, J.; Falkenberg, G.; Glatzel, P.; Romani, A.; Miliani, C. |
| Title |
Damages induced by synchrotron radiation-based X-ray microanalysis in chrome yellow paints and related Cr-compounds : assessment, quantification, and mitigation strategies |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
| Volume |
92 |
Issue |
20 |
Pages |
14164-14173 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Synchrotron radiation (SR)-based X-ray methods are powerful analytical tools for several purposes. They are widely used to probe the degradation mechanisms of inorganic artists' pigments in paintings, including chrome yellows (PbCr1-xSxO4; 0 <= x <= 0.8), a class of compounds often found in Van Gogh masterpieces. However, the high intensity and brightness of SR beams raise important issues regarding the potential damage inflicted on the analyzed samples. A thorough knowledge of the SR X-ray sensitivity of each class of pigment in the painting matrix is therefore required to find analytical strategies that seek to minimize the damage for preserving the integrity of the analyzed samples and to avoid data misinterpretation. Here, we employ a combination of Cr K-edge X-ray absorption near-edge structure spectroscopy, Cr-K-beta X-ray emission spectroscopy, and X-ray diffraction to monitor and quantify the effects of SR X-rays on the stability of chrome yellows and related Cr compounds and to define mitigation strategies. We found that the SR X-ray beam exposure induces changes in the oxidation state and local coordination environment of Cr ions and leads to a loss of the compound's crystalline structure. The extent of X-ray damage depends on some intrinsic properties of the samples (chemical composition of the pigment and the presence/absence and nature of the binder). It can be minimized by optimizing the overall fluence/dose released to the samples and by working in vacuum and under cryogenic 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 |
000584418100072 |
Publication Date |
2020-09-21 |
| 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 |
7.4 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
| Call Number |
UA @ admin @ c:irua:174363 |
Serial |
7754 |
| Permanent link to this record |
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| |
| Author |
Skaggs, C.M.; Kang, C.-J.; Perez, C.J.; Hadermann, J.; Emge, T.J.; Frank, C.E.; Pak, C.; Lapidus, S.H.; Walker, D.; Kotliar, G.; Kauzlarich, S.M.; Tan, X.; Greenblatt, M. |
| Title |
Ambient and high pressure CuNiSb₂ : metal-ordered and metal-disordered NiAs-type derivative pnictides |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Inorganic Chemistry |
Abbreviated Journal |
Inorg Chem |
| Volume |
59 |
Issue |
19 |
Pages |
14058-14069 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy. |
| 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 |
000580381700028 |
Publication Date |
2020-09-20 |
| 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 |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
4.6 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.6; 2020 IF: 4.857 |
| Call Number |
UA @ admin @ c:irua:174331 |
Serial |
6714 |
| Permanent link to this record |
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| Author |
Bigiani, L.; Gasparotto, A.; Maccato, C.; Sada, C.; Verbeeck, J.; Andreu, T.; Morante, J.R.; Barreca, D. |
| Title |
Dual improvement of beta-MnO₂ oxygen evolution electrocatalysts via combined substrate control and surface engineering |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Chemcatchem |
Abbreviated Journal |
Chemcatchem |
| Volume |
|
Issue |
|
Pages |
1-10 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The development of catalysts with high intrinsic activity towards the oxygen evolution reaction (OER) plays a critical role in sustainable energy conversion and storage. Herein, we report on the development of efficient (photo)electrocatalysts based on functionalized MnO(2)systems. Specifically,beta-MnO(2)nanostructures grown by plasma enhanced-chemical vapor deposition on fluorine-doped tin oxide (FTO) or Ni foams were decorated with Co(3)O(4)or Fe(2)O(3)nanoparticles by radio frequency sputtering. Upon functionalization, FTO-supported materials yielded a performance increase with respect to bare MnO2, with current densities at 1.65 Vvs. the reversible hydrogen electrode (RHE) up to 3.0 and 3.5 mA/cm(2)in the dark and under simulated sunlight, respectively. On the other hand, the use of highly porous and conductive Ni foam substrates enabled to maximize cooperative interfacial effects between catalyst components. The best performing Fe2O3/MnO(2)system provided a current density of 17.9 mA/cm(2)at 1.65 Vvs. RHE, an overpotential as low as 390 mV, and a Tafel slope of 69 mV/decade under dark conditions, comparing favorably with IrO(2)and RuO(2)benchmarks. Overall, the control of beta-MnO2/substrate interactions and the simultaneous surface property engineering pave the way to an efficient energy generation from abundant natural resources. |
| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000571229000001 |
Publication Date |
2020-09-18 |
| 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 |
1867-3880; 1867-3899 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.5 |
Times cited |
5 |
Open Access |
Not_Open_Access |
| Notes |
; This work has been financially supported by Padova University DOR 2017-2019, P-DiSC #03BIRD2016-UNIPD and #03BIRD2018-UNIPD projects. A.G. acknowledges AMGA Foundation and INSTM Consortium. J.V. gratefully acknowledges funding from the GOA project “Solarpaint” of the University of Antwerp and the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717-ESTEEM3. ; esteem3TA; esteem3reported |
Approved |
Most recent IF: 4.5; 2020 IF: 4.803 |
| Call Number |
UA @ admin @ c:irua:171949 |
Serial |
6493 |
| Permanent link to this record |
| |
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| |
| Author |
Pacquets, L.; Irtem, E.; Neukermans, S.; Daems, N.; Bals, S.; Breugelmans, T. |
| Title |
Size-controlled electrodeposition of Cu nanoparticles on gas diffusion electrodes in methanesulfonic acid solution |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Applied Electrochemistry |
Abbreviated Journal |
J Appl Electrochem |
| Volume |
51 |
Issue |
2 |
Pages |
|
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
| Abstract |
In this paper electrodeposition is used to obtain Cu nanoparticles, as it allows good control over particle size and distribution. These Cu particles were deposited onto a gas diffusion electrode which increased the resulting surface area. Prior to deposition, the surface was pre-treated with NaOH, HNO3, MQ and TX100 to investigate the influence on the electrodeposition of Cu on the gas diffusion electrode (GDE). When using HNO3, the smallest particles with the most homogeneous distribution and high particle roughness were obtained. Once the optimal substrate was determined, we further demonstrated that by altering the electrodeposition parameters, the particle size and density could be tuned. On the one hand, increasing the nucleation potential led to a higher particle density resulting in smaller particles because of an increased competition between particles. Finally, the Cu particle size increased when applying a greater growth charge and growth potential. This fundamental study thus opens up a path towards the synthesis of supported Cu materials with increased surface areas, which is interesting from a catalytic point of view. Larger surface areas are generally correlated with a better catalyst performance and thus higher product yields. This research can contributed in obtaining new insides into the deposition of metallic nanoparticles on rough surfaces. [GRAPHICS] . |
| 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 |
000568651000001 |
Publication Date |
2020-09-12 |
| 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 |
0021-891x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.9 |
Times cited |
3 |
Open Access |
OpenAccess |
| Notes |
; L. Pacquets was supported through a PhD fellowship strategic basic research (1S56918N) of the Research Foundation-Flanders (FWO). N. Daems was supported through a postdoctoral fellowship (12Y3919N-ND) of the Research Foundation-Flanders (FWO). S. Neukermans was supported through an FWO project grant (G093317N). This research was financed by the research counsel of the university of Antwerp (BOF-GOA 33928). The authors recognize the contribution of Thomas Kenis for analytical validation and methodology. ; |
Approved |
Most recent IF: 2.9; 2020 IF: 2.235 |
| Call Number |
UA @ admin @ c:irua:171588 |
Serial |
6603 |
| Permanent link to this record |
| |
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| Author |
Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L. |
| Title |
Plasma-driven catalysis: green ammonia synthesis with intermittent electricity |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
| Volume |
22 |
Issue |
19 |
Pages |
6258-6287 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
| Abstract |
Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results. |
| 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 |
000575015700002 |
Publication Date |
2020-09-08 |
| 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 |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.8 |
Times cited |
4 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
| Call Number |
PLASMANT @ plasmant @c:irua:172671 |
Serial |
6430 |
| Permanent link to this record |
| |
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| Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D. |
| Title |
Assessment of sulfur-functionalized MXenes for li-ion battery applications |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
124 |
Issue |
39 |
Pages |
21293-21304 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release. |
| 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 |
000577151900008 |
Publication Date |
2020-09-01 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
24 |
Open Access |
|
| Notes |
; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:172693 |
Serial |
6452 |
| Permanent link to this record |
| |
|
| |
| Author |
Sarikurt, S.; Kocabas, T.; Sevik, C. |
| Title |
High-throughput computational screening of 2D materials for thermoelectrics |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
| Volume |
8 |
Issue |
37 |
Pages |
19674-19683 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values. |
| 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 |
000573889000046 |
Publication Date |
2020-08-31 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.9 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
| Call Number |
UA @ admin @ c:irua:193778 |
Serial |
8039 |
| Permanent link to this record |
| |
|
| |
| Author |
Vermeiren, V.; Bogaerts, A. |
| Title |
Plasma-Based CO2Conversion: To Quench or Not to Quench? |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
124 |
Issue |
34 |
Pages |
18401-18415 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma technology is gaining increasing interest for CO2 conversion. The gas temperature in (and after) the plasma reactor largely affects the performance. Therefore, we examine the effect of cooling/quenching, during and after the plasma, on the CO2 conversion and energy efficiency, for typical “warm” plasmas, by means of chemical kinetics modeling. For plasmas at low specific energy input (SEI ∼ 0.5 eV/molecule), it is best to quench at the plasma end, while for high-SEI plasmas (SEI ∼ 4 eV/molecule), quenching at maximum conversion is better. For low-SEI plasmas, quenching can even increase the conversion beyond the dissociation in the plasma, known as superideal quenching. To better understand the effects of quenching at different plasma conditions, we study the dissociation and recombination rates, as well as the vibrational distribution functions (VDFs) of CO2, CO, and O2. When a high vibrational−translational (VT) nonequilibrium exists at the moment of quenching, the dissociation and recombination reaction rates both increase. Depending on the conversion degree at the moment of quenching, this can lead to a net increase or decrease of CO2 conversion. In general, however, and certainly for equilibrium plasmas at high temperature, quenching after the plasma helps prevent recombination reactions and clearly enhances the final CO2 conversion. We also investigate the effect of different quenching cooling rates on the CO2 conversion and energy efficiency. Finally, we compare plasma-based conversion to purely thermal conversion. For warm plasmas with typical temperatures of 3000−4000 K, the conversion is roughly thermal. |
| 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 |
|
| Language |
|
Wos |
000566481000003 |
Publication Date |
2020-08-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; This research was supported by the FWO project (grant no. G.0383.16N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 810182SCOPE 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. |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
| Call Number |
PLASMANT @ plasmant @c:irua:172052 |
Serial |
6407 |
| Permanent link to this record |
