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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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| Language | Wos | Publication Date | 2024-05-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
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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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| Author | Quintelier, M.; Hajizadeh, A.; Zintler, A.; Gonçalves, B.F.; Fernández de Luis, R.; Esrafili Dizaji, L.; Vande Velde, C.M.L.; Wuttke, S.; Hadermann, J. | ||||
| Title | In SituStudy of the Activation Process of MOF-74 Using Three-Dimensional Electron Diffraction | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Chemistry of Materials | Abbreviated Journal | Chem. Mater. |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; 3DED; MOFs; in situ; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Metal–organic framework (MOF)-74 is known for its effectiveness in selectively capturing carbon dioxide (CO2). Especially the Zn and Cu versions of MOF-74 show high efficiency of this material for CO2. However, the activation of this MOF, which is a crucial step for its utilization, is so far not well understood. Here, we are closing the knowledge gap by examining the activation using, for the first time in the MOF, three-dimensional electron diffraction (3DED) during in situ heating. The use of state-of-the-art direct electron detectors enables rapid acquisition and minimal exposure times, therefore minimizing beam damage to the very electron beam-sensitive MOF material. The activation process of Zn-MOF-74 and Cu-MOF-74 is systematically studied in situ, proving the creation of open metal sites. Differences in thermal stability between Zn-MOF-74 and Cu-MOF-74 are attributed to the strength of the metal–oxygen bonds and Jahn–Teller distortions. In the case of Zn-MOF-74, we observe previously unknown remaining electrostatic potentials inside the MOF pores, which indicate the presence of remaining atoms that might impede gas flow throughout the structure when using the MOF for absorption purposes. We believe our study exemplifies the significance of employing advanced characterization techniques to enhance our material understanding, which is a crucial step for unlocking the full potential of MOFs in various applications. | ||||
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| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001275 | Publication Date | 2024-07-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume |
Series Issue | Edition | |||
| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 8.6 | Times cited | Open Access | ||
| Notes | European Regional Development Fund, PID2021-122940OB-C31 ; H2020 Energy, 101022633 ; Universiteit Antwerpen, BOF TOP 38689 ; H2020 Marie Sklodowska-Curie Actions, 956099 ; Fonds Wetenschappelijk Onderzoek, I003218N ; Japan Science and Technology Agency, JPMJSC2102 ; Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo; Agencia Estatal de Investigaci?n,Ministerio de Ciencia, Innovaci?n y Universidades, PID2021-122940OB-C31 TED2021-130621B-C42 ; | Approved | Most recent IF: 8.6; 2024 IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:207555 | Serial | 9255 | ||
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| Author | Chowdhury, M.S.; Esteban, D.A.; Amin, R.; Román-Freijeiro, C.; Rösch, E.L.; Etzkorn, M.; Schilling, M.; Ludwig, F.; Bals, S.; Salgueiriño, V.; Lak, A. | ||||
| Title | Organic Molecular Glues to Design Three-Dimensional Cubic Nano-assemblies of Magnetic Nanoparticles | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Chemistry of Materials | Abbreviated Journal | Chem. Mater. |
| Volume | 36 | Issue | 14 | Pages | 6865-6876 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
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| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001275 | Publication Date | 2024-07-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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Series Issue | Edition | |||
| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 8.6 | Times cited | Open Access | ||
| Notes | Ministerio de Ciencia e Innovaci?n, PID2020-119242-I00 ; Deutsche Forschungsgemeinschaft, LA 4923/3-1 RTG 1952 ; Horizon 2020 Framework Programme, 823717 ; | Approved | Most recent IF: 8.6; 2024 IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:207594 | Serial | 9258 | ||
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| Author | Vertongen, R.; De Felice, G.; van den Bogaard, H.; Gallucci, F.; Bogaerts, A.; Li, S. | ||||
| Title | Sorption-Enhanced Dry Reforming of Methane in a DBD Plasma Reactor for Single-Stage Carbon Capture and Utilization | Type | A1 Journal Article | ||
| Year | 2024 | Publication | ACS Sustainable Chemistry & Engineering | Abbreviated Journal | ACS Sustainable Chem. Eng. |
| Volume | 12 | Issue | 29 | Pages | 10841-10853 |
| Keywords | A1 Journal Article; plasma, dry reforming of methane, dielectric barrier discharge, sorbent, carbon capture and utilization, zeolite; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma−sorbent systems are a novel technology for single-stage carbon capture and utilization (CCU), where the plasma enables the desorption of CO2 from a sorbent and the simultaneous conversion to CO. In this study, we test the flexibility of a plasma−sorbent system in a single unit, specifically for sorption-enhanced dry reforming of methane (DRM). The experimental results indicate the selective adsorption of CO2 by the sorbent zeolite 5A in the first step, and CH4 addition during the plasma-based desorption of CO2 enables DRM to various value-added products in the second step, such as H2, CO, hydrocarbons, and the byproduct H2O. Furthermore, our work also demonstrates that zeolite has the potential to increase the conversion of CO2 and CH4, attributed to its capability to capture H2O. Aside from the notable carbon deposition, material analysis shows that the zeolite remains relatively stable under plasma exposure. | ||||
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| Language | Wos | Publication Date | 2024-07-22 | ||
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Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | ||
| Impact Factor | 8.4 | Times cited | Open Access | ||
| Notes | Fonds Wetenschappelijk Onderzoek, 110221N V404823N ; H2020 European Research Council, 810182 ; | Approved | Most recent IF: 8.4; 2024 IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9264 | ||
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| 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. | ||||
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| 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 | |||
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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 | ||
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| Author | Ghosh, S.; Pradhan, B.; Bandyopadhyay, A.; Skvortsova, I.; Zhang, Y.; Sternemann, C.; Paulus, M.; Bals, S.; Hofkens, J.; Karki, K.J.; Materny, A. | ||||
| Title | Rashba-type band splitting effect in 2D (PEA)₂PbI₄ perovskites and its impact on exciton-phonon coupling | Type | A1 Journal article | ||
| Year | 2024 | Publication | The journal of physical chemistry letters | Abbreviated Journal | |
| Volume | 15 | Issue | 31 | Pages | 7970-7978 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Despite a few recent reports on Rashba effects in two-dimensional (2D) Ruddlesden-Popper (RP) hybrid perovskites, the precise role of organic spacer cations in influencing Rashba band splitting remains unclear. Here, using a combination of temperature-dependent two-photon photoluminescence (2PPL) and time-resolved photoluminescence spectroscopy, alongside density functional theory (DFT) calculations, we contribute to significant insights into the Rashba band splitting found for 2D RP hybrid perovskites. The results demonstrate that the polarity of the organic spacer cation is crucial in inducing structural distortions that lead to Rashba-type band splitting. Our investigations show that the intricate details of the Rashba band splitting occur for organic cations with low polarity but not for more polar ones. Furthermore, we have observed stronger exciton-phonon interactions due to the Rashba-type band splitting effect. These findings clarify the importance of selecting appropriate organic spacer cations to manipulate the electronic properties of 2D perovskites. | ||||
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| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001280 | Publication Date | 2024-07-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 5.7 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 5.7; 2024 IF: 9.353 | |||
| Call Number | UA @ admin @ c:irua:207672 | Serial | 9313 | ||
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| Author | Kadu, A.; Lucka, F.; Batenburg, K.J. | ||||
| Title | Single-shot tomography of discrete dynamic objects | Type | A1 Journal article | ||
| Year | 2024 | Publication | IEEE transactions on computational imaging | Abbreviated Journal | |
| Volume | 10 | Issue | Pages | 941-952 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | This paper presents a novel method for the reconstruction of high-resolution temporal images in dynamic tomographic imaging, particularly for discrete objects with smooth boundaries that vary over time. Addressing the challenge of limited measurements per time point, we propose a technique that incorporates spatial and temporal information of the dynamic objects. Our method uses the explicit assumption of homogeneous attenuation values of discrete objects. We achieve this computationally through the application of the level-set method for image segmentation and the representation of motion via a sinusoidal basis. The result is a computationally efficient and easily optimizable variational framework that enables the reconstruction of high-quality 2D or 3D image sequences with a single projection per frame. Compared to variational regularization-based methods using similar image models, our approach demonstrates superior performance on both synthetic and pseudo-dynamic real X-ray tomography datasets. The implications of this research extend to improved visualization and analysis of dynamic processes in tomographic imaging, finding potential applications in diverse scientific and industrial domains. The supporting data and code are provided. | ||||
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| Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001256 | Publication Date | 2024-06-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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Series Issue | Edition | |||
| ISSN | 2573-0436; 2333-9403 | ISBN | Additional Links | UA library record; WoS full record; WoS full record | |
| Impact Factor | 5.4 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 5.4; 2024 IF: NA | |||
| Call Number | UA @ admin @ c:irua:207017 | Serial | 9315 | ||
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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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| Language | Wos | Publication Date | 2024-12-20 | ||
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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 | Pourtois, G.; Dabral, A.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Houssa, M.; Collaert, N.; Horiguchi, N. | ||||
| Title | Probing the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations | Type | P1 Proceeding | ||
| Year | 2017 | Publication | Semiconductors, Dielectrics, And Metals For Nanoelectronics 15: In Memory Of Samares Kar | Abbreviated Journal | |
| Volume | Issue | Pages | 303-311 | ||
| Keywords | P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first-principles calculations with Non-Equilibrium Green functions transport simulations. The intrinsic contact resistivity is found to saturate at similar to 2x10(-10) Omega.cm(2) with the doping concentration and sets an intrinsic limit to the ultimate contact resistance achievable for n-doped Si vertical bar amorphous-TiSi. This limit arises from the intrinsic properties of the semiconductor and of the metal such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting metals with a heavy electron effective mass helps reducing the interface intrinsic contact resistivity. | ||||
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| Publisher | Electrochemical soc inc | Place of Publication | Pennington | Editor | |
| Language | Wos | 000426271800028 | Publication Date | 2017-10-17 | |
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80 | Series Issue | 1 | Edition | |
| ISSN | 978-1-62332-470-4; 978-1-60768-818-1 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 1 | Open Access | Not_Open_Access | |
| Notes | ; ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ lucian @ c:irua:149966 | Serial | 4976 | ||
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| Author | Baelus, B.J.; Kanda, A.; Peeters, F.M.; Ootuka, Y.; Kadowaki | ||||
| Title | Different temperature dependence of the phase boundary for multivortex and giant vortex states in mesoscopic superconductors | Type | P1 Proceeding | ||
| Year | 2006 | Publication | AIP conference proceedings T2 – 24th International Conference on Low Temperature Physics (LT24), AUG 10-17, 2005, Orlando, FL | Abbreviated Journal | |
| Volume | Issue | Pages | 743-744 | ||
| Keywords | P1 Proceeding; Condensed Matter Theory (CMT) | ||||
| Abstract | Within the framework of the nonlinear Ginzburg-Landau theory, we calculated the full phase diagram for a superconducting disk with radius R = 4 (T = 0) and we studied the behavior of the penetration and expulsion fields as a function of temperature for multivortex and giant vortex states. | ||||
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| Publisher | Amer inst physics | Place of Publication | Melville | Editor | |
| Language | Wos | Publication Date | 0000-00-00 | ||
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| Series Volume |
850 | Series Issue | Part a-b | Edition | |
| ISSN | 0-7354-0347-3; 0094-243x | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:103642 | Serial | 696 | ||
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| Author | Kanda, A.; Baelus, B.J.; Peeters, F.M.; Kadowaki, K.; Ootuka, Y. | ||||
| Title | Experimental distinction between giant vortex and multivortex states in mesoscopic superconductors | Type | P1 Proceeding | ||
| Year | 2006 | Publication | AIP conference proceedings T2 – 24th International Conference on Low Temperature Physics (LT24), AUG 10-17, 2005, Orlando, FL | Abbreviated Journal | |
| Volume | Issue | Pages | 739-742 | ||
| Keywords | P1 Proceeding; Condensed Matter Theory (CMT) | ||||
| Abstract | We describe an experimental distinction between giant vortex and multivortex states in mesoscopic superconducting disks by using two methods: the multiple-small-tunnel-junction method and the temperature dependence of vortex expulsion fields. The experimental results are in good agreement with the theoretical simulations based on the non-linear Ginzburg-Landau theory. | ||||
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| Publisher | Place of Publication | New York | Editor | ||
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume |
850 | Series Issue | Edition | ||
| ISSN | 0-7354-0347-3; 0094-243x | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:103641 | Serial | 1138 | ||
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