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| Author | Hofer, C.; Gao, C.; Chennit, T.; Yuan, B.; Pennycook, T.J. | ||||
| Title | Phase offset method of ptychographic contrast reversal correction | Type | A1 Journal article | ||
| Year | 2024 | Publication | Ultramicroscopy | Abbreviated Journal  |
Ultramicroscopy |
| Volume | Issue | Pages | 113922 | ||
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Language | Wos | 001164447000001 | Publication Date | 2024-01-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.2 | Times cited | Open Access | Not_Open_Access | |
| Notes | FWO, G013122N ; Horizon 2020 Framework Programme; European Research Council, 802123-HDEM ; European Research Council; | Approved | Most recent IF: 2.2; 2024 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:202379 | Serial | 8988 | ||
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| Author | Şentürk, DG.; Yu, CP.; De Backer, A.; Van Aert, S. | ||||
| Title | Atom counting from a combination of two ADF STEM images | Type | A1 Journal article | ||
| Year | 2024 | Publication | Ultramicroscopy | Abbreviated Journal |
Ultramicroscopy |
| Volume | 255 | Issue | Pages | 113859 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | To understand the structure–property relationship of nanostructures, reliably quantifying parameters, such as the number of atoms along the projection direction, is important. Advanced statistical methodologies have made it possible to count the number of atoms for monotype crystalline nanoparticles from a single ADF STEM image. Recent developments enable one to simultaneously acquire multiple ADF STEM images. Here, we present an extended statistics-based method for atom counting from a combination of multiple statistically independent ADF STEM images reconstructed from non-overlapping annular detector collection regions which improves the accuracy and allows one to retrieve precise atom-counts, especially for images acquired with low electron doses and multiple element structures. | ||||
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| Language | Wos | 001089064200001 | Publication Date | 2023-09-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.2 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S. Van Aert). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G034621N, G0A7723N, and EOS 40007495) and a postdoctoral grant to A. De Backer. S. Van Aert acknowledges funding from the University of Antwerp Research fund (BOF). | Approved | Most recent IF: 2.2; 2024 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:201008 | Serial | 8964 | ||
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| Author | Şentürk, D.G.; De Backer, A.; Van Aert, S. | ||||
| Title | Element specific atom counting for heterogeneous nanostructures: Combining multiple ADF STEM images for simultaneous thickness and composition determination | Type | A1 Journal article | ||
| Year | 2024 | Publication | Ultramicroscopy | Abbreviated Journal |
Ultramicroscopy |
| Volume | 259 | Issue | Pages | 113941 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In this paper, a methodology is presented to count the number of atoms in heterogeneous nanoparticles based on the combination of multiple annular dark field scanning transmission electron microscopy (ADF STEM) images. The different non-overlapping annular detector collection regions are selected based on the principles of optimal statistical experiment design for the atom-counting problem. To count the number of atoms, the total intensities of scattered electrons for each atomic column, the so-called scattering cross-sections, are simultaneously compared with simulated library values for the different detector regions by minimising the squared differences. The performance of the method is evaluated for simulated Ni@Pt and Au@Ag core-shell nanoparticles. Our approach turns out to be a dose efficient alternative for the investigation of beam-sensitive heterogeneous materials as compared to the combination of ADF STEM and energy dispersive X-ray spectroscopy. | ||||
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| Language | Wos | 001205863200001 | Publication Date | 2024-02-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.2 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S. Van Aert). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0346.21N, GOA7723N, and EOS 40007495) and a postdoctoral grant to A. De Backer. S. Van Aert acknowledges funding from the University of Antwerp Research fund (BOF). | Approved | Most recent IF: 2.2; 2024 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:204353 | Serial | 8996 | ||
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| Author | Gholam, S.; Hadermann, J. | ||||
| Title | The effect of the acceleration voltage on the quality of structure determination by 3D-electron diffraction | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Ultramicroscopy | Abbreviated Journal |
Ultramicroscopy |
| Volume | 266 | Issue | Pages | 114022 | |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Nowadays, 3D Electron Diffraction (3DED) is widely used for the structure determination of sub-micron-sized particles. In this work, we investigate the influence of the acceleration voltage on the quality of 3DED datasets acquired on BaTiO3 nanoparticles. Datasets were acquired using a wide range of beam energies, from common, high acceleration voltages (300 kV and 200 kV) to medium (120 kV and 80 kV) and low acceleration voltages (60 kV and 30 kV). In the integration process, Rint increases as the beam energy reduces, which is mainly due to the increased dynamical scattering. Nevertheless, the structure was solved successfully in all cases. The structure refinement was comparable for all beam energies with small deficiencies such as negative atomic displacements for the heaviest atom in the structure, barium. Including extinction correction in the refinement noticeably improved the model for low acceleration voltages, probably due to higher beam absorption in these cases. Dynamical refinement, however, shows superior results for higher acceleration voltages, since the dynamical refinement calculations currently discard inelastic scattering effects. | ||||
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| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001297 | Publication Date | 2024-08-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.2 | Times cited | Open Access | ||
| Notes | The authors acknowledge funding from the Research Foundation Flanders (FWO, Belgium) project SBO S000121N. The authors are also grateful to Dr. Armand Béché and Dr. Lars Riekehr for their technical support and to Prof. Lukáš Palatinus, Dr. Stefano Canossa, Dr. Maria Batuk and Amirhossein Hajizadeh for fruitful discussions. | Approved | Most recent IF: 2.2; 2024 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:208540 | Serial | 9268 | ||
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| Author | Poppe, R.; Hadermann, J. | ||||
| Title | Optimization of three-dimensional electron diffuse scattering data acquisition | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Ultramicroscopy | Abbreviated Journal |
Ultramicroscopy |
| Volume | 265 | Issue | Pages | 114023 | |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | The diffraction patterns of crystalline materials with local order contain sharp Bragg reflections as well as highly structured diffuse scattering. In this study, we quantitatively show how the diffuse scattering in three-dimensional electron diffraction (3D ED) data is influenced by various parameters, including the data acquisition mode, the detector type and the use of an energy filter. We found that diffuse scattering data used for quantitative analysis are preferably acquired in selected area electron diffraction (SAED) mode using a CCD and an energy filter. In this study, we also show that the diffuse scattering in 3D ED data can be obtained with a quality comparable to that from single-crystal X-ray diffraction. As electron diffraction requires much smaller crystal sizes than X-ray diffraction, this opens up the possibility to investigate the local structure of many technologically relevant materials for which no crystals large enough for single-crystal X-ray diffraction are available. | ||||
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| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001294 | Publication Date | 2024-08-03 | |
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| ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.2 | Times cited | Open Access | ||
| Notes | The authors would like to thank Dr. Nikolaj Roth for fruitful discussions and Dr. Lukas Palatinus for providing an option to apply symmetry averaging in the three-dimensional reciprocal lattice in PETS2. The authors also acknowledge the Hercules fund ’Direct electron detector for soft matter TEM’ from Flemish Government for the purchase of the Merlin detector. | Approved | Most recent IF: 2.2; 2024 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:207457 | Serial | 9271 | ||
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| Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
| Title | Comment on “Misinterpretation of the Shuttleworth equation” | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Scripta Materialia | Abbreviated Journal |
Scripta Materialia |
| Volume | 250 | Issue | Pages | 116186 | |
| Keywords | A1 Journal Article; CMT | ||||
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| Language | Wos | 001252293900001 | Publication Date | 2024-05-24 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-6462 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6 | Times cited | Open Access | ||
| Notes | Research Foundation Flanders; | Approved | Most recent IF: 6; 2024 IF: 3.747 | ||
| Call Number | UA @ lucian @ CMTc:irua:206327 | Serial | 9116 | ||
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| Author | Heirman, P.; Verswyvel, H.; Bauwens, M.; Yusupov, M.; De Waele, J.; Lin, A.; Smits, E.; Bogaerts, A. | ||||
| Title | Effect of plasma-induced oxidation on NK cell immune checkpoint ligands: A computational-experimental approach | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Redox Biology | Abbreviated Journal |
Redox Biology |
| Volume | 77 | Issue | Pages | 103381 | |
| Keywords | A1 Journal Article; Non-thermal plasma Natural killer cells Immune checkpoints Cancer immunotherapy Umbrella sampling Oxidative stress; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Non-thermal plasma (NTP) shows promise as a potent anti-cancer therapy with both cytotoxic and immunomodulatory effects. In this study, we investigate the chemical and biological effects of NTP-induced oxidation on several key, determinant immune checkpoints of natural killer (NK) cell function. We used molecular dynamics (MD) and umbrella sampling simulations to investigate the effect of NTP-induced oxidative changes on the MHCI complexes HLA-Cw4 and HLA-E. Our simulations indicate that these chemical alterations do not significantly affect the binding affinity of these markers to their corresponding NK cell receptor, which is supported with experimental read-outs of ligand expression on human head and neck squamous cell carcinoma cells after NTP application. Broadening our scope to other key ligands for NK cell reactivity, we demonstrate rapid reduction in CD155 and CD112, target ligands of the inhibitory TIGIT axis, and in immune checkpoint CD73 immediately after treatment. Besides these transient chemical alterations, the reactive species in NTP cause a cascade of downstream cellular reactions. This is underlined by the upregulation of the stress proteins MICA/B, potent ligands for NK cell activation, 24 h post treatment. Taken together, this work corroborates the immunomodulatory potential of NTP, and sheds light on the interaction mechanisms between NTP and cancer cells. |
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| Language | Wos | Publication Date | 2024-10-01 | ||
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| ISSN | 2213-2317 | ISBN | Additional Links | ||
| Impact Factor | 11.4 | Times cited | Open Access | ||
| Notes | This research was funded by the Impuls project of the University of Antwerp, grant number 46381. We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 1100421N (Pepijn Heirman), 1S67621N (Hanne Verswyvel), G044420N (Abraham Lin) and G033020N (Pepijn Heirman, Annemie Bogaerts)). M.Y. ac knowledges the Agency for Innovative Development of the Republic of Uzbekistan, grant number AL-4821012320. The computational sources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish percomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. This article is based upon work from COST Action CA20114 PlasTHER “Therapeutical Applications of Cold Plasmas”, supported by COST (European Cooperation in Science and Technology). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. Finally, we thank Robin De Meyer, Rani Vertongen and Louize Brants for their valuable input. | Approved | Most recent IF: 11.4; 2024 IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9331 | ||
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| Author | Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S. | ||||
| Title | Coupling the COST reference plasma jet to a microfluidic device: a computational study | Type | A1 Journal article | ||
| Year | 2024 | Publication | Plasma sources science and technology | Abbreviated Journal |
Plasma Sources Sci. Technol. |
| Volume | 33 | Issue | 1 | Pages | 015001 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed. | ||||
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| Language | Wos | 001136607100001 | Publication Date | 2024-01-01 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.8 | Times cited | Open Access | Not_Open_Access | |
| Notes | Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute; | Approved | Most recent IF: 3.8; 2024 IF: 3.302 | ||
| Call Number | PLASMANT @ plasmant @c:irua:202783 | Serial | 8990 | ||
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| Author | Albrechts, M.; Tsonev, I.; Bogaerts, A. | ||||
| Title | Investigation of O atom kinetics in O2plasma and its afterglow | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Plasma Sources Science and Technology | Abbreviated Journal |
Plasma Sources Sci. Technol. |
| Volume | 33 | Issue | 4 | Pages | 045017 |
| Keywords | A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate. | ||||
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| Language | Wos | 001209453500001 | Publication Date | 2024-04-01 | |
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| ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.8 | Times cited | Open Access | ||
| Notes | This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491). | Approved | Most recent IF: 3.8; 2024 IF: 3.302 | ||
| Call Number | PLASMANT @ plasmant @c:irua:205920 | Serial | 9125 | ||
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| Author | Manaigo, F.; Chatterjee, A.; Bogaerts, A.; Snyders, R. | ||||
| Title | Insight in NO synthesis in a gliding arc plasma via gas temperature and density mapping by laser-induced fluorescence | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Plasma Sources Science and Technology | Abbreviated Journal |
Plasma Sources Sci. Technol. |
| Volume | 33 | Issue | 7 | Pages | 075005 |
| Keywords | A1 Journal Article; plasma nitrogen fixation, gliding arc plasmatron, laser-induced fluorescence, afterglow rotational temperature, afterglow NO concentration; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | A gliding arc (GA) plasma, operating at atmospheric pressure in a gas mixture of 50% N<sub>2</sub>and 50% O<sub>2</sub>, is studied using laser-induced fluorescence spectroscopy. The main goal is to determine the two-dimensional distribution of both the gas temperature and the NO ground state density in the afterglow. As GA plasma discharges at atmospheric pressure normally produce rather high NO<sub><italic>x</italic></sub>densities, the high concentration of relevant absorbers, such as NO, may impose essential restrictions for the use of ‘classical’ laser-induced fluorescence methods (dealing with excitation in the bandhead vicinity), as the laser beam would be strongly absorbed along its propagation in the afterglow. Since this was indeed the case for the studied discharge, an approach dealing with laser-based excitation of separate rotational lines is proposed. In this case, due to a non-saturated absorption regime, simultaneous and reliable measurements of both the NO density and the gas temperature (using a reference fitting spectrum) are possible. The proposed method is applied to provide a two-dimensional map for both the NO density and the gas temperature at different plasma conditions. The results show that the input gas flow rate strongly alters the plasma shape, which appears as an elongated column at low input gas flow rate and spreads laterally as the flow rate increases. Finally, based on temperature map analysis, a clear correlation between the gas temperature and NO concentration is found. The proposed method may be interesting for the plasma-chemical analysis of discharges with high molecular production yields, where knowledge of both molecular concentration and gas temperature is required. | ||||
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| Language | Wos | Publication Date | 2024-07-01 | ||
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| ISSN | 0963-0252 | ISBN | Additional Links | ||
| Impact Factor | 3.8 | Times cited | Open Access | ||
| Notes | Fonds De La Recherche Scientifique – FNRS, EOS O005118F ; | Approved | Most recent IF: 3.8; 2024 IF: 3.302 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9253 | ||
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| Author | Morais, E.; Bogaerts, A. | ||||
| Title | Modelling the dynamics of hydrogen synthesis from methane in nanosecond‐pulsed plasmas | Type | A1 Journal article | ||
| Year | 2024 | Publication | Plasma processes and polymers | Abbreviated Journal |
Plasma Processes & Polymers |
| Volume | 21 | Issue | 1 | Pages | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A chemical kinetics model was developed to characterise the gas‐phase dynamics of H<sub>2</sub>production in nanosecond‐pulsed CH<sub>4</sub>plasmas. Pulsed behaviour was observed in the calculated electric field, electron temperature and species densities at all pressures. The model agrees reasonably with experimental results, showing CH<sub>4</sub>conversion at 30% and C<sub>2</sub>H<sub>2</sub>and H<sub>2</sub>as major products. The underlying mechanisms in CH<sub>4</sub>dissociation and H<sub>2</sub>formation were analysed, highlighting the large contribution of vibrationally excited CH<sub>4</sub>and H<sub>2</sub>to coupling energy from the plasma into gas‐phase heating, and revealing that H<sub>2</sub>synthesis is not affected by applied pressure, with selectivity remaining unchanged at ~42% in the 1–5 bar range. | ||||
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| Language | Wos | 001091258700001 | Publication Date | 2023-10-27 | |
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| ISSN | 1612-8850 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.5 | Times cited | Open Access | Not_Open_Access | |
| Notes | We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power‐to‐Olefins” (P2O; HBC.2020.2620) and funding from the Independent Research Fund Denmark (project nr. 0217‐00231B). | Approved | Most recent IF: 3.5; 2024 IF: 2.846 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201192 | Serial | 8983 | ||
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| Author | Zhou, R.; Neek-Amal, M.; Peeters, F.M.; Bai, B.; Sun, C. | ||||
| Title | Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Physical Review Letters | Abbreviated Journal |
Phys. Rev. Lett. |
| Volume | 132 | Issue | 18 | Pages | 184001 |
| Keywords | A1 Journal Article; CMT | ||||
| Abstract | Nanoscale extension and refinement of the Lucas-Washburn model is presented with a detailed analysis of recent experimental data and extensive molecular dynamics simulations to investigate rapid water flow and water imbibition within nanocapillaries. Through a comparative analysis of capillary rise in hydrophilic nanochannels, an unexpected reversal of the anticipated trend, with an abnormal peak, of imbibition length below the size of 3 nm was discovered in hydrophilic nanochannels, surprisingly sharing the same physical origin as the well-known peak observed in flow rate within hydrophobic nanochannels. The extended imbibition model is applicable across diverse spatiotemporal scales and validated against simulation results and existing experimental data for both hydrophilic and hydrophobic | ||||
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| Language | Wos | 001224703200013 | Publication Date | 2024-04-30 | |
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| ISSN | 0031-9007 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.6 | Times cited | 1 | Open Access | |
| Notes | We gratefully acknowledge the financial support pro- vided by the National Natural Science Foundation of China (Projects No. 52488201 and No. 52222606). Part of this project was supported by the Flemish Science Foundations (FWO-Vl) and the Iranian National Science Foundation (No. 4025061 and No. 4021261). | Approved | Most recent IF: 8.6; 2024 IF: 8.462 | ||
| Call Number | UA @ lucian @c:irua:206319 | Serial | 9122 | ||
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| Author | Lobato, I.; Friedrich, T.; Van Aert, S. | ||||
| Title | Deep convolutional neural networks to restore single-shot electron microscopy images | Type | A1 Journal article | ||
| Year | 2024 | Publication | N P J Computational Materials | Abbreviated Journal |
npj Comput Mater |
| Volume | 10 | Issue | 1 | Pages | 10 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Advanced electron microscopy techniques, including scanning electron microscopes (SEM), scanning transmission electron microscopes (STEM), and transmission electron microscopes (TEM), have revolutionized imaging capabilities. However, achieving high-quality experimental images remains a challenge due to various distortions stemming from the instrumentation and external factors. These distortions, introduced at different stages of imaging, hinder the extraction of reliable quantitative insights. In this paper, we will discuss the main sources of distortion in TEM and S(T)EM images, develop models to describe them, and propose a method to correct these distortions using a convolutional neural network. We validate the effectiveness of our method on a range of simulated and experimental images, demonstrating its ability to significantly enhance the signal-to-noise ratio. This improvement leads to a more reliable extraction of quantitative structural information from the images. In summary, our findings offer a robust framework to enhance the quality of electron microscopy images, which in turn supports progress in structural analysis and quantification in materials science and biology. | ||||
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| Language | Wos | 001138183000001 | Publication Date | 2024-01-09 | |
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| ISSN | 2057-3960 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S.V.A.). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G034621N, G0A7723N and EOS 40007495). S.V.A. acknowledges funding from the University of Antwerp Research Fund (BOF). The authors thank Lukas Grünewald for data acquisition and support for Fig. 7. | Approved | Most recent IF: NA | ||
| Call Number | EMAT @ emat @c:irua:202714 | Serial | 8994 | ||
| Permanent link to this record | |||||
| Author | Tong, J.; Fu, Y.; Domaretskiy, D.; Della Pia, F.; Dagar, P.; Powell, L.; Bahamon, D.; Huang, S.; Xin, B.; Costa Filho, R.N.; Vega, L.F.; Grigorieva, I.V.; Peeters, F.M.; Michaelides, A.; Lozada-Hidalgo, M. | ||||
| Title | Control of proton transport and hydrogenation in double-gated graphene | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Nature | Abbreviated Journal |
Nature |
| Volume | 630 | Issue | 8017 | Pages | 619-624 |
| Keywords | A1 Journal Article; Condensed Matter Theory (CMT) ; | ||||
| Abstract | The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can chemically adsorb on graphene and hydrogenate it, inducing a conductor–insulator transition that has been explored intensively in graphene electronic devices. However, both processes face energy barriersand various strategies have been proposed to accelerate proton transport, for example by introducing vacancies, incorporating catalytic metalsor chemically functionalizing the lattice. But these techniques can compromise other properties, such as ion selectivity or mechanical stability. Here we show that independent control of the electric field,<italic>E</italic>, at around 1 V nm<sup>−1</sup>, and charge-carrier density,<italic>n</italic>, at around 1 × 10<sup>14</sup> cm<sup>−2</sup>, in double-gated graphene allows the decoupling of proton transport from lattice hydrogenation and can thereby accelerate proton transport such that it approaches the limiting electrolyte current for our devices. Proton transport and hydrogenation can be driven selectively with precision and robustness, enabling proton-based logic and memory graphene devices that have on–off ratios spanning orders of magnitude. Our results show that field effects can accelerate and decouple electrochemical processes in double-gated 2D crystals and demonstrate the possibility of mapping such processes as a function of<italic>E</italic>and<italic>n</italic>, which is a new technique for the study of 2D electrode–electrolyte interfaces. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001262 | Publication Date | 2024-06-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0028-0836 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 64.8 | Times cited | Open Access | ||
| Notes | This work was supported by UKRI (EP/X017745: M.L.-H; EP/X035891: A.M.), the Directed Research Projects Program of the Research and Innovation Center for Graphene and 2D Materials at Khalifa University (RIC2D-D001: M.L.-H., L.F.V. and D.B.), The Royal Society (URF\R1\201515: M.L.-H.) and the European Research Council (101071937: A.M.). Part of this work was supported by the Flemish Science Foundation (FWO-Vl, G099219N). A.M. acknowledges access to the UK national high-performance computing service (ARCHER2). | Approved | Most recent IF: 64.8; 2024 IF: 40.137 | ||
| Call Number | CMT @ cmt @c:irua:206402 | Serial | 9247 | ||
| Permanent link to this record | |||||
| Author | Pedrazo-Tardajos, A.; Claes, N.; Wang, D.; Sánchez-Iglesias, A.; Nandi, P.; Jenkinson, K.; De Meyer, R.; Liz-Marzán, L.M.; Bals, S. | ||||
| Title | Direct visualization of ligands on gold nanoparticles in a liquid environment | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Nature Chemistry | Abbreviated Journal |
Nat. Chem. |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | The interaction among Au nanoparticles, their surface ligands and the solvent critically influences the properties of nanoparticles. Despite employing spectroscopic and scattering techniques to investigate their ensemble structure, a comprehensive understanding at the nanoscale remains elusive. Electron microscopy enables characterization of the local structure and composition but is limited by insufficient contrast, electron beam sensitivity and ultra-high vacuum, which prevent the investigation of dynamic aspects. Here we show that, by exploiting high-quality graphene liquid cells, we can overcome these limitations and investigate the structure of the ligand shell around the Au nanoparticles, as well as the ligand-Au interface in a liquid environment. Using this graphene liquid cell, we visualize the anisotropy, composition and dynamics of ligand distribution at the Au nanorod surface. Our results indicate a micellar model for the surfactant organisation. This work opens up a reliable and direct visualization of ligand distribution around colloidal nanoparticles. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001257 | Publication Date | 2024-06-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1755-4330 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles; WoS full record | |
| Impact Factor | 21.8 | Times cited | Open Access | ||
| Notes | S.B., and A.P.-T. acknowledge financial support from the European Commission under the Horizon 2020 Programme by grant no. 731019 (EUSMI) and ERC Consolidator grant no. 815128 (REALNANO). D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (Grant 894254 SuprAtom). L.L.-M. acknowledges financial support from the European Research Council (ERC Advanced Grant 787510, 4DbioSERS) and the Spanish State Research Agency (Project PID2020-117779RB-I00 and MDM-2017-0720). The authors acknowledge Dr. J. Mosquera and Dr. Jimenez de Aberasturi for provision of samples and useful discussions. | Approved | Most recent IF: 21.8; 2024 IF: 25.87 | ||
| Call Number | EMAT @ emat @c:irua:207062 | Serial | 9256 | ||
| Permanent link to this record | |||||
| Author | Arenas Esteban, D.; Wang, D.; Kadu, A.; Olluyn, N.; Sánchez-Iglesias, A.; Gomez-Perez, A.; González-Casablanca, J.; Nicolopoulos, S.; Liz-Marzán, L.M.; Bals, S. | ||||
| Title | Quantitative 3D structural analysis of small colloidal assemblies under native conditions by liquid-cell fast electron tomography | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Nature Communications | Abbreviated Journal |
Nat Commun |
| Volume | 15 | Issue | 1 | Pages | 6399 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Electron tomography has become a commonly used tool to investigate the three-dimensional (3D) structure of nanomaterials, including colloidal nanoparticle assemblies. However, electron microscopy is typically done under high-vacuum conditions, requiring sample preparation for assemblies obtained by wet colloid chemistry methods. This involves solvent evaporation and deposition on a solid support, which consistently alters the nanoparticle organization. Here, we suggest using electron tomography to study nanoparticle assemblies in their original colloidal liquid environment. To address the challenges related to electron tomography in liquid, we devise a method that combines fast data acquisition in a commercial liquid-cell with a dedicated alignment and reconstruction workflow. We present the advantages of this methodology in accurately characterizing two different systems. 3D reconstructions of assemblies comprising polystyrene-capped Au nanoparticles encapsulated in polymeric shells reveal less compact and more distorted configurations for experiments performed in a liquid medium compared to their dried counterparts. A similar expanded trend can be observed in quantitative analysis of the surface-to-surface distances of self-assembled Au nanorods in water rather than in a vacuum, which agrees with bulk measurements. This study, therefore, emphasizes the importance of developing high-resolution characterization tools that preserve the native environment of colloidal nanostructures. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001281 | Publication Date | 2024-07-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 16.6 | Times cited | Open Access | ||
| Notes | S.B., D.A.E., D.W., N.O., and A.K. acknowledge financial support from ERC Consolidator Grant Number 815128 REALNANO and Horizon Europe MSCA-SE no. 101131111 – DELIGHT. D.W. acknowledges an Individual Fellowship funded by the Marie Skłodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom). L.M.L.M. acknowledges financial support from Project PID2020-117779RB-I00, State Research Agency of Spain, Ministry of Science and Innovation. | Approved | Most recent IF: 16.6; 2024 IF: 12.124 | ||
| Call Number | EMAT @ emat @c:irua:207654 | Serial | 9272 | ||
| Permanent link to this record | |||||
| Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
| Title | Capillary Condensation of Water in Graphene Nanocapillaries | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Nano Letters | Abbreviated Journal |
Nano Lett. |
| Volume | 24 | Issue | 18 | Pages | 5625-5630 |
| Keywords | A1 Journal Article; CMT | ||||
| Abstract | Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure. To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001227815000001 | Publication Date | 2024-05-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.8 | Times cited | Open Access | ||
| Notes | This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. | Approved | Most recent IF: 10.8; 2024 IF: 12.712 | ||
| Call Number | UA @ lucian @c:irua:206331 | Serial | 9123 | ||
| Permanent link to this record | |||||
| Author | Schrenker, N.J.; Braeckevelt, T.; De Backer, A.; Livakas, N.; Yu, C.-P.; Friedrich, T.; Roeffaers, M.B.J.; Hofkens, J.; Verbeeck, J.; Manna, L.; Van Speybroeck, V.; Van Aert, S.; Bals, S. | ||||
| Title | Investigation of the Octahedral Network Structure in Formamidinium Lead Bromide Nanocrystals by Low-Dose Scanning Transmission Electron Microscopy | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Nano Letters | Abbreviated Journal |
Nano Lett. |
| Volume | 24 | Issue | 35 | Pages | 10936-10942 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Metal halide perovskites (MHP) are highly promising semiconductors. In this study, we focus on FAPbBr3 nanocrystals, which are of great interest for green light-emitting diodes. Structural parameters significantly impact the properties of MHPs and are linked to phase instability, which hampers long-term applications. Clearly, there is a need for local and precise characterization techniques at the atomic scale, such as transmission electron microscopy. Because of the high electron beam sensitivity of MHPs, these investigations are extremely challenging. Here, we applied a low-dose method based on four-dimensional scanning transmission electron microscopy. We quantified the observed elongation of the projections of the Br atomic columns, suggesting an alternation in the position of the Br atoms perpendicular to the Pb–Br–Pb bonds. Together with molecular dynamics simulations, these results remarkably reveal local distortions in an on-average cubic structure. Additionally, this study provides an approach to prospectively investigating the fundamental degradation mechanisms of MHPs. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-09-04 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | ||
| Impact Factor | 10.8 | Times cited | Open Access | ||
| Notes | The authors acknowledge financial support from the Research Foundation-Flanders (FWO) through project fundings (G0A7723N) and a postdoctoral fellowship to N.J.S. (FWO Grants 1238622N and V413524N). The authors acknowledge financial support from iBOF-21-085 PERSIST. S.B. and S.V.A. acknowledge financial support from the European Commission by ERC Consolidator Grant 815128 (REALNANO) and Grant 770887 (PICOMETRICS). L.M. acknowledges financial support from the European Commission by ERC Advanced Grant 101095974 (NEHA). V.V.S. furthermore acknowledges the Research Fund of Ghent University (BOF) for its financial support. The computational resources and services used in this work were provided by VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO), and the Flemish Government. | Approved | Most recent IF: 10.8; 2024 IF: 12.712 | ||
| Call Number | EMAT @ emat @ | Serial | 9273 | ||
| Permanent link to this record | |||||
| Author | Espona‐Noguera, A.; Živanić, M.; Smits, E.; Bogaerts, A.; Privat‐Maldonado, A.; Canal, C. | ||||
| Title | Unlocking Novel Anticancer Strategies: Bioactive Hydrogels for Local Delivery of Plasma‐Derived Oxidants in an In Ovo Cancer Model | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Macromolecular Bioscience | Abbreviated Journal |
Macromolecular Bioscience |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Cold atmospheric plasma (CAP) is a tool with the ability to generate reactive oxygen and nitrogen species (RONS), which can induce therapeutic effects like disinfection, wound healing, and cancer treatment. In the plasma oncology field, CAP‐treated hydrogels (PTHs) are being explored for the local administration of CAP‐derived RONS as a novel anticancer approach. PTHs have shown anticancer effects in vitro, however, they have not yet been studied in more relevant cancer models. In this context, the present study explores for the first time the therapeutic potential of PTHs using an advanced in ovo cancer model. PTHs composed of alginate (Alg), gelatin (Gel), Alg/Gel combination, or Alg/hyaluronic acid (HA) combination are investigated. All embryos survived the PTHs treatment, suggesting that the in ovo model could become a time‐ and cost‐effective tool for developing hydrogel‐based anticancer approaches. Results revealed a notable reduction in CD44+ cell population and their proliferative state for the CAP‐treated Alg‐HA condition. Moreover, the CAP‐treated Alg‐HA formulation alters the extracellular matrix composition, which may help combat drug‐resistance. In conclusion, the present study validates the utility of in ovo cancer model for PTHs exploration and highlights the promising potential of Alg‐based PTHs containing HA and CAP‐derived RONS for cancer treatment. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-07-05 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1616-5187 | ISBN | Additional Links | ||
| Impact Factor | 4.6 | Times cited | Open Access | ||
| Notes | Generalitat de Catalunya, SGR2022‐1368 ; European Cooperation in Science and Technology, COSTActionCA20114(TherapeuticalApplicationsofColdPlasmas) ; | Approved | Most recent IF: 4.6; 2024 IF: 3.238 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9263 | ||
| Permanent link to this record | |||||
| Author | Arts, I.; Saniz, R.; Baldinozzi, G.; Leinders, G.; Verwerft, M.; Lamoen, D. | ||||
| Title | Ab initio study of the adsorption of O, O2, H2O and H2O2 on UO2 surfaces using DFT+U and non-collinear magnetism | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Journal of Nuclear Materials | Abbreviated Journal |
Journal of Nuclear Materials |
| Volume | 599 | Issue | Pages | 155249 | |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | In order to model correctly the corrosion of spent nuclear fuel under disposal conditions, it is important to understand its behavior in the presence of oxidants. To advance in this direction, we consider the oxidation of UO2. We investigate computationally the adsorption of various species on its three most stable surfaces: (111), (110), and (100), with emphasis on incorporating a full non-collinear PBE+U approach. Various species, namely O, O2, H2O and H2O2 are considered due to their relevance for the oxidation of UO2. The dissociation energy and an estimate for the dissociation barrier for O2 were obtained, using the preferred adsorption configurations of O and O2. The adsorption configurations for H2O in our study compare well with previous studies that used collinear approximations, both in terms of relative stability of configurations and bond lengths. Differences in adsorption energies were found, which may be important for reaction kinetics. Dissociative reactions in which the water molecule splits in hydrogen and hydroxyl occur only on one of the three surfaces. The hydrogen further reacts with a surface oxygen to also form a hydroxyl group. Not surprisingly, we find that H2O2 binds more strongly to the three surfaces than water (lower formation energy), and similar to H2O adsorption, dissociative reactions may occur. The dissociated hydrogen reacts with a surface oxygen to form a hydroxyl group and the hydroperoxyl molecule binds with a surface uranium. Our study, which includes a detailed study of electron transfer, magnetic structure and the preferred adsorption configurations, gives insight into the uranium oxidation states and the influence of surface geometry on adsorption. The findings contribute to a more comprehensive understanding of the early stages of UO2 oxidation. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001262 | Publication Date | 2024-06-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3115 | ISBN | Additional Links | UA library record; WoS full record; WoS full record | |
| Impact Factor | 3.1 | Times cited | Open Access | ||
| Notes | Financial support for this research was provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD: Spent Fuel – Corrosion modeling). This work was performed using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). | Approved | Most recent IF: 3.1; 2024 IF: 2.048 | ||
| Call Number | EMAT @ emat @c:irua:207055 | Serial | 9249 | ||
| Permanent link to this record | |||||
| Author | Ding, L.; Zhao, M.; Ehlers, F.J.H.; Jia, Z.; Zhang, Z.; Weng, Y.; Schryvers, D.; Liu, Q.; Idrissi, H. | ||||
| Title | “Branched” structural transformation of the L12-Al3Zr phase manipulated by Cu substitution/segregation in the Al-Cu-Zr alloy system | Type | A1 Journal article | ||
| Year | 2024 | Publication | Journal of materials science & technology | Abbreviated Journal |
Journal of Materials Science & Technology |
| Volume | 185 | Issue | Pages | 186-206 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The effect of Cu on the evolution of the Al3Zr phase in an Al-Cu-Zr cast alloy during solution treatment at 500 °C has been thoroughly studied by combining atomic resolution high-angle annular dark-field scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy and first-principles cal- culations. The heat treatment initially produces a pure L12-Al3Zr microstructure, allowing for about 13 % Cu to be incorporated in the dispersoid. Cu incorporation increases the energy barrier for anti-phase boundary (APB) activation, thus stabilizing the L12 structure. Additional heating leads to a Cu-induced “branched”path for the L12 structural transformation, with the latter process accelerated once the first APB has been created. Cu atoms may either (i) be repelled by the APBs, promoting the transformation to a Cu-poor D023 phase, or (ii) they may segregate at one Al-Zr layer adjacent to the APB, promoting a transformation to a new thermodynamically favored phase, Al4CuZr, formed when these segregation layers are periodically arranged. Theoretical studies suggest that the branching of the L12 transformation path is linked to the speed at which an APB is created, with Cu attraction triggered by a comparatively slow process. This unexpected transformation behavior of the L12-Al3Zr phase opens a new path to understanding, and potentially regulating the Al3Zr dispersoid evolution for high temperature applications. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001154261100001 | Publication Date | 2023-12-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1005-0302 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.9 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work was supported by the National Key Research and Development Program (No. 2020YFA0405900), the National Natural Science Foundation of China (Grant No. 52371111 and U2141215 ), the Natural Science Foundation of Jiangsu Province (No. BE2022159 ). We are grateful to the High Performance Computing Center of Nanjing Tech University for supporting the computational resources. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR- FNRS). | Approved | Most recent IF: 10.9; 2024 IF: 2.764 | ||
| Call Number | EMAT @ emat @c:irua:202392 | Serial | 8981 | ||
| Permanent link to this record | |||||
| Author | Cai, Y.; Mei, D.; Chen, Y.; Bogaerts, A.; Tu, X. | ||||
| Title | Machine learning-driven optimization of plasma-catalytic dry reforming of methane | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Journal of Energy Chemistry | Abbreviated Journal |
Journal of Energy Chemistry |
| Volume | 96 | Issue | Pages | 153-163 | |
| Keywords | A1 Journal Article; Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | This study investigates the dry reformation of methane (DRM) over Ni/Al2O3 catalysts in a dielectric barrier discharge (DBD) non-thermal plasma reactor. A novel hybrid machine learning (ML) model is developed to optimize the plasma-catalytic DRM reaction with limited experimental data. To address the non-linear and complex nature of the plasma-catalytic DRM process, the hybrid ML model integrates three well-established algorithms: regression trees, support vector regression, and artificial neural networks. A genetic algorithm (GA) is then used to optimize the hyperparameters of each algorithm within the hybrid ML model. The ML model achieved excellent agreement with the experimental data, demonstrating its efficacy in accurately predicting and optimizing the DRM process. The model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM performance. We found that the optimal discharge power (20 W), CO2/CH4 molar ratio (1.5), and Ni loading (7.8 wt%) resulted in the maximum energy yield at a total flow rate of 51 mL/min. Furthermore, we investigated the relative significance of each operating parameter on the performance of the plasmacatalytic DRM process. The results show that the total flow rate had the greatest influence on the conversion, with a significance exceeding 35% for each output, while the Ni loading had the least impact on the overall reaction performance. This hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets, enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-04-25 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-4956 | ISBN | Additional Links | ||
| Impact Factor | 13.1 | Times cited | Open Access | ||
| Notes | This project received funding from the European Union’s Hori- zon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 813393. | Approved | Most recent IF: 13.1; 2024 IF: 2.594 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9124 | ||
| Permanent link to this record | |||||
| Author | Ding, Y.; Wang, C.; Bandaru, S.; Pei, L.; Zheng, R.; Hau Ng, Y.; Arenas Esteban, D.; Bals, S.; Zhong, J.; Hofkens, J.; Van Tendeloo, G.; Roeffaers, M.B.J.; Chen, L.-H.; Su, B.-L. | ||||
| Title | Cs3Bi2Br9 nanoparticles decorated C3N4 nanotubes composite photocatalyst for highly selective oxidation of benzylic alcohol | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Journal of Colloid and Interface Science | Abbreviated Journal |
Journal of Colloid and Interface Science |
| Volume | 672 | Issue | Pages | 600-609 | |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Solar-light driven oxidation of benzylic alcohols over photocatalysts endows significant prospects in value-added organics evolution owing to its facile, inexpensive and sustainable process. However, the unsatisfactory performance of actual photocatalysts due to the inefficient charge separation, low photoredox potential and sluggish surface reaction impedes the practical application of this process. Herein, we developed an innovative Z-Scheme Cs3BiBr9 nanoparticles@porous C3N4 tubes (CBB-NP@P-tube-CN) heterojunction photocatalyst for highly selective benzyl alcohol oxidation. Such composite combining increased photo-oxidation potential, Z-Scheme charge migration route as well as the structural advantages of porous tubular C3N4 ensures the accelerated mass and ions diffusion kinetics, the fast photoinduced carriers dissociation and sufficient photoredox potentials. The CBB-NP@P-tube-CN photocatalyst demonstrates an exceptional performance for selective photo-oxidation of benzylic alcohol into benzaldehyde with 19, 14 and 3 times higher benzylic alcohols conversion rate than those of C3N4 nanotubes, Cs3Bi2Br9 and Cs3Bi2Br9@bulk C3N4 photocatalysts, respectively. This work offers a sustainable photocatalytic system based on lead-free halide perovskite toward large scale solar-light driven value-added chemicals production. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001251644100001 | Publication Date | 2024-06-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9797 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.9 | Times cited | Open Access | ||
| Notes | This work is financially supported by the Zhejiang Provincial Natural Science Foundation of China (No. LQ24E020011), and National Natural Science Foundation of China (No. 12374372, 52072101)., Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52) of the Chinese Ministry of Education and Program of Introducing Talents of Discipline to Universities-Plan 111 (Grant No. B20002) from the Ministry of Science and Technology and the Ministry of Education of China. This research is also supported by the European Commission Interreg V France-Wallonie-Vlaanderen project “DepollutAir”. | Approved | Most recent IF: 9.9; 2024 IF: 4.233 | ||
| Call Number | EMAT @ emat @c:irua:206675 | Serial | 9250 | ||
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| Author | Kelly, S.; Mercer, E.; Gorbanev, Y.; Fedirchyk, I.; Verheyen, C.; Werner, K.; Pullumbi, P.; Cowley, A.; Bogaerts, A. | ||||
| Title | Plasma-based conversion of martian atmosphere into life-sustaining chemicals: The benefits of utilizing martian ambient pressure | Type | A1 Journal article | ||
| Year | 2024 | Publication | Journal of CO2 utilization | Abbreviated Journal |
Journal of CO2 Utilization |
| Volume | 80 | Issue | Pages | 102668 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We explored the potential of plasma-based In-Situ Resource Utilization (ISRU) for Mars through the conversion of Martian atmosphere (~96% CO2, 2% N2, and 2% Ar) into life-sustaining chemicals. As the Martian surface pressure is about 1% of the Earth’s surface pressure, it is an ideal environment for plasma-based gas conversion using microwave reactors. At 1000 W and 10 Ln/min (normal liters per minute), we produced ~76 g/h of O2 and ~3 g/h of NOx using a 2.45 GHz waveguided reactor at 25 mbar, which is ~3.5 times Mars ambient pressure. The energy cost required to produce O2 was ~0.013 kWh/g, which is very promising compared to recently concluded MOXIE experiments on the Mars surface. This marks a crucial step towards realizing the extension of human exploration. | ||||
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| Language | Wos | 001156084300001 | Publication Date | 2024-01-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2212-9820 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 7.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | We acknowledge financial support by a European Space Agency (ESA) Open Science Innovation Platform study (contract no. 4000137001/21/NL/GLC/ov), the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), the Excellence of Science FWOFNRS PLASyntH2 project (FWO grant no. G0I1822N and EOS no. 4000751) and the Methusalem project of the University of Antwerp. | Approved | Most recent IF: 7.7; 2024 IF: 4.292 | ||
| Call Number | PLASMANT @ plasmant @c:irua:202389 | Serial | 8986 | ||
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| Author | Xu, W.; Buelens, L.C.; Galvita, V.V.; Bogaerts, A.; Meynen, V. | ||||
| Title | Improving the performance of gliding arc plasma-catalytic dry reforming via a new post-plasma tubular catalyst bed | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Journal of CO2 Utilization | Abbreviated Journal |
Journal of CO2 Utilization |
| Volume | 83 | Issue | Pages | 102820 | |
| Keywords | A1 Journal Article; Dry reforming Gliding arc plasma Plasma catalytic DRM Ni-based mixed oxide Post-plasma catalysis; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | A combination of a gliding arc plasmatron (GAP) reactor and a newly designed tubular catalyst bed (N-bed) was applied to investigate the post-plasma catalytic (PPC) effect for dry reforming of methane (DRM). As comparison, a traditional plasma catalyst bed (T-bed) was also utilized. The post-plasma catalytic effect of a Ni-based mixed oxide (Ni/MO) catalyst with a thermal catalytic performance of 77% CO2 and 86% CH4 conversion at 700 ℃ was studied. Although applying the T-bed had little effect on plasma based CO2 and CH4 conversion, an increase in selectivity to H2 was obtained with a maximum value of 89% at a distance of 2 cm. However, even when only α-Al2O3 packing material was used in the N-bed configuration, compared to the plasma alone and the T-bed, an increase of the CO2 and CH4 conversion from 53% and 53% to 69% and 69% to 83% was achieved. Addition of the Ni/MO catalyst further enhanced the DRM reaction, resulting in conversions of 79% for CO2 and 91% for CH4. Hence, although no insulation nor external heating was applied to the N-bed post plasma, it provides a slightly better conversion than the thermal catalytic performance with the same catalyst, while being fully electrically driven. In addition, an enhanced CO selectivity to 96% was obtained and the energy cost was reduced from ~ 6 kJ/L (plasma alone) to 4.3 kJ/L. To our knowledge, it is the first time that a post-plasma catalytic system achieves this excellent catalytic performance for DRM without extra external heating or insulation. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-25 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2212-9820 | ISBN | Additional Links | ||
| Impact Factor | 7.7 | Times cited | Open Access | ||
| Notes | Wencong Xu, Vladimir V. Galvita, Annemie Bogaerts, and Vera Meynen would like to acknowledge the VLAIO Catalisti Moonshot project D2M and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). Lukas C. Buelens acknowledges financial support from the Fund for Scientific Research Flanders (FWO Flanders) through a postdoctoral fellowship grant 12E5623N. Vladimir V. Galvita also acknowledges a personal grant from the Research Fund of Ghent University (BOF; 01N16319). | Approved | Most recent IF: 7.7; 2024 IF: 4.292 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9131 | ||
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| Author | Cavallo, M.; Dosa, M.; Nakazato, R.; Porcaro, N.G.; Signorile, M.; Quintelier, M.; Hadermann, J.; Bordiga, S.; Rosero-Navarro, N.C.; Tadanaga, K.; Crocellà, V.; Bonino, F. | ||||
| Title | Insight on Zn-Al LDH as electrocatalyst for CO2 reduction reaction: An in-situ ATR-IR study | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Journal of CO2 Utilization | Abbreviated Journal |
Journal of CO2 Utilization |
| Volume | 83 | Issue | Pages | 102804 | |
| Keywords | A1 Journal Article; In-situ ATR-IR spectroscopy; Layered Double Hydroxide; CO2 reduction reaction; Electrocatalysis; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Electrochemical reduction of CO2 (CO2RR) is expected to play a key role among the various strategies being explored to limit global warming. In this scenario, Layered Double Hydroxides (LDHs) are emerging as a promising class of electrocatalysts to replace the most used noble metals. In this work three Zn-Al LDH with different Zn2+/Al3+ ratio were synthesized and characterized by means of XRD, STEM-EDX and HR-TEM. Their suitability for CO2RR to CO was assessed by means of a custom-made three-compartment cell, showing an increase in CO selectivity by decreasing the Zn2+/Al3+ ratio. The CO2 interaction with the samples was firstly characterized by means of volumetric adsorption measurements, exhibiting an increase in capture capacity by decreasing the Zn2+/Al3+ ratio. The evolution of the samples in interaction with a CO2-saturated liquid flow was then deeply investigated by means of in-situ ATR-IR spectroscopy. The samples displayed a different evolution in the vibrational region of the carbonate-like species (1800–1200 cm???? 1). To better discriminate the different carbonate cyclohexane was also employed. A definitive assignment of the main IR bands of the carbonate was carried out by studying the spectral behavior of the different bands observed in the ATR-IR experiments and by comparing these results with the existing literature. Interestingly, Zn-Al 1:2 LDH, the most efficient electrocatalyst for CO2RR, is also the sole sample exhibiting a higher monodentate to total bidentate carbonates ratio, suggesting that the existence of a higher content of low coordination oxygen anions with stronger basic character can influence the final catalytic activity. |
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| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001264 | Publication Date | 2024-05-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2212-9820 | ISBN | Additional Links | UA library record; WoS full record; WoS full record | |
| Impact Factor | 7.7 | Times cited | Open Access | ||
| Notes | This work was supported by 4AirCRAFT project under the strategic international cooperation between Europe and Japan. 4AirCRAFT has received funding from the European Union’s Horizon 2020 research and innovation programme (No 101022633) and Japan Science and Technology Agency (JST) (No JPMJSC2102). We acknowledge the Hercules fund ’Direct electron detector for soft matter TEM’ from Flemish Government for the purchase of the K2 DED. MC, MD, NGP, MS, SB, VC and FB acknowledge support from the Project CH4.0 under the MUR program “Dipartimenti di Eccellenza 2023–2027” (CUP: D13C22003520001) | Approved | Most recent IF: 7.7; 2024 IF: 4.292 | ||
| Call Number | EMAT @ emat @c:irua:207069 | Serial | 9259 | ||
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| Author | Heirman, P.; Verloy, R.; Baroen, J.; Privat-Maldonado, A.; Smits, E.; Bogaerts, A. | ||||
| Title | Liquid treatment with a plasma jet surrounded by a gas shield: effect of the treated substrate and gas shield geometry on the plasma effluent conditions | Type | A1 Journal article | ||
| Year | 2024 | Publication | Journal of physics: D: applied physics | Abbreviated Journal |
J. Phys. D: Appl. Phys. |
| Volume | 57 | Issue | 11 | Pages | 115204 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) | ||||
| Abstract | The treatment of a well plate by an atmospheric pressure plasma jet is common for<italic>in vitro</italic>plasma medicine research. Here, reactive species are largely produced through the mixing of the jet effluent with the surrounding atmosphere. This mixing can be influenced not only by the ambient conditions, but also by the geometry of the treated well. To limit this influence and control the atmosphere, a shielding gas is sometimes applied. However, the interplay between the gas shield and the well geometry has not been investigated. In this work, we developed a 2D-axisymmetric computational fluid dynamics model of the kINPen plasma jet, to study the mixing of the jet effluent with the surrounding atmosphere, with and without gas shield. Our computational and experimental results show that the choice of well type can have a significant influence on the effluent conditions, as well as on the effectiveness of the gas shield. Furthermore, the geometry of the shielding gas device can substantially influence the mixing as well. Our results provide a deeper understanding of how the choice of setup geometry can influence the plasma treatment, even when all other operating parameters are unchanged. | ||||
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| Language | Wos | 001127372200001 | Publication Date | 2024-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fund for Scientific Research Flanders, 1100421N ; | Approved | Most recent IF: 3.4; 2024 IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201999 | Serial | 8977 | ||
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| Author | Sun, J.; Qu, Z.; Gao, Y.; Li, T.; Hong, J.; Zhang, T.; Zhou, R.; Liu, D.; Tu, X.; Chen, G.; Brüser, V.; Weltmann, K.-D.; Mei, D.; Fang, Z.; Borras, A.; Barranco, A.; Xu, S.; Ma, C.; Dou, L.; Zhang, S.; Shao, T.; Chen, G.; Liu, D.; Lu, X.; Bo, Z.; Chiang, W.-H.; Vasilev, K.; Keidar, M.; Nikiforov, A.; Jalili, A.R.; Cullen, P.J.; Dai, L.; Hessel, V.; Bogaerts, A.; Murphy, A.B.; Zhou, R.; Ostrikov, K.(K.) | ||||
| Title | Plasma power-to-X (PP2X): status and opportunities for non-thermal plasma technologies | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Journal of Physics D: Applied Physics | Abbreviated Journal |
J. Phys. D: Appl. Phys. |
| Volume | 57 | Issue | 50 | Pages | 503002 |
| Keywords | A1 Journal Article; plasma power-to-X, non-thermal plasma, gas conversion, plasma catalysis, renewable energy; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | This article discusses the ‘power-to-X’ (P2X) concept, highlighting the integral role of non-thermal plasma (NTP) in P2X for the eco-friendly production of chemicals and valuable fuels. NTP with unique thermally non-equilibrium characteristics, enables exotic reactions to occur under ambient conditions. This review summarizes the plasma-based P2X systems, including plasma discharges, reactor configurations, catalytic or non-catalytic processes, and modeling techniques. Especially, the potential of NTP to directly convert stable molecules including CO<sub>2</sub>, CH<sub>4</sub>and air/N<sub>2</sub>is critically examined. Additionally, we further present and discuss hybrid technologies that integrate NTP with photocatalysis, electrocatalysis, and biocatalysis, broadening its applications in P2X. It concludes by identifying key challenges, such as high energy consumption, and calls for the outlook in plasma catalysis and complex reaction systems to generate valuable products efficiently and sustainably, and achieve the industrial viability of the proposed plasma P2X strategy. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-12-20 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | ||
| Impact Factor | 3.4 | Times cited | Open Access | ||
| Notes | Alexander von Humboldt Foundation; National Science Foundation, 1747760 ; Australian Research Council; | Approved | Most recent IF: 3.4; 2024 IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9330 | ||
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| Author | Gerrits, N.; Jackson, B.; Bogaerts, A. | ||||
| Title | Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces | Type | A1 Journal Article | ||
| Year | 2024 | Publication | The Journal of Physical Chemistry Letters | Abbreviated Journal |
J. Phys. Chem. Lett. |
| Volume | 15 | Issue | 9 | Pages | 2566-2572 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations. | ||||
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| Language | Wos | 001177959900001 | Publication Date | 2024-03-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 5.7 | Times cited | Open Access | ||
| Notes | Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. | Approved | Most recent IF: 5.7; 2024 IF: 9.353 | ||
| Call Number | PLASMANT @ plasmant @c:irua:204818 | Serial | 9114 | ||
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| Author | Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. | ||||
| Title | Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation | Type | A1 Journal Article | ||
| Year | 2024 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal |
J. Phys. Chem. C |
| Volume | 128 | Issue | 21 | Pages | 8611-8620 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | ||
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes | H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; | Approved | Most recent IF: 3.7; 2024 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9248 | ||
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