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| Author | Yedukondalu, N.; Pandey, T.; Roshan, S.C.R. | ||||
| Title | Effect of hydrostatic pressure on lone pair activity and phonon transport in Bi₂O₂S | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS applied energy materials | Abbreviated Journal | |
| Volume | 6 | Issue | 4 | Pages | 2401-2411 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Dibismuth dioxychalcogenides, Bi2O2Ch (Ch = S, Se, Te), are a promising class of materials for next-generation electronics and thermoelectrics due to their ultrahigh carrier mobility and excellent air stability. An interesting member of this family is Bi2O2S, which has a stereochemically active 6s2 lone pair of Bi3+ cations, heterogeneous bonding, and a high mass contrast between its constituent elements. In the present study, we have used first-principles calculations in combination with Boltzmann transport theory to systematically investigate the effect of hydrostatic pressure on lattice dynamics and phonon transport properties of Bi2O2S. We found that the ambient Pnmn phase has a low average lattice thermal conductivity (kappa l) of 1.71 W/(m K) at 300 K. We also predicted that Bi2O2S undergoes a structural phase transition from a low-symmetry (Pnmn) to a high-symmetry (I4/mmm) structure at around 4 GPa due to centering of Bi3+ cations with pressure. Upon compression, the lone pair activity of Bi3+ cations is suppressed, which increases kappa l by almost 3 times to 4.92 W/ (m K) at 5 GPa for the I4/mmm phase. The computed phonon lifetimes and Gru''neisen parameters show that anharmonicity decreases with increasing pressure due to further suppression of the lone pair activity and strengthening of intra-and intermolecular interactions, leading to an average room-temperature kappa l of 12.82 W/(m K) at 20 GPa. Overall, this study provides a comprehensive understanding of the effect of hydrostatic pressure on the stereochemical activity of the lone pair of Bi3+ cations and its implications on the phonon transport properties of Bi2O2S. | ||||
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| Language | Wos | 000929103700001 | Publication Date | 2023-02-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor  |
6.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.4; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:195245 | Serial | 7300 | ||
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| Author | Paulus, A.; Hendrickx, M.; Mayda, S.; Batuk, M.; Reekmans, G.; von Holst, M.; Elen, K.; Abakumov, A.M.; Adriaensens, P.; Lamoen, D.; Partoens, B.; Hadermann, J.; Van Bael, M.K.; Hardy, A. | ||||
| Title | Understanding the Activation of Anionic Redox Chemistry in Ti4+-Substituted Li2MnO3as a Cathode Material for Li-Ion Batteries | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS applied energy materials | Abbreviated Journal | ACS Appl. Energy Mater. |
| Volume | 6 | Issue | 13 | Pages | 6956-6971 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Layered Li-rich oxides, demonstrating both cationic and anionic redox chemistry being used as positive electrodes for Li-ion batteries,have raised interest due to their high specific discharge capacities exceeding 250 mAh/g. However, irreversible structural transformations triggered by anionic redox chemistry result in pronounced voltagefade (i.e., lowering the specific energy by a gradual decay of discharge potential) upon extended galvanostatic cycling. Activating or suppressing oxygen anionic redox through structural stabilization induced by redox-inactivecation substitution is a well-known strategy. However, less emphasishas been put on the correlation between substitution degree and theactivation/suppression of the anionic redox. In this work, Ti4+-substituted Li2MnO3 was synthesizedvia a facile solution-gel method. Ti4+ is selected as adopant as it contains no partially filled d-orbitals. Our study revealedthat the layered “honeycomb-ordered” C2/m structure is preserved when increasing the Ticontent to x = 0.2 in the Li2Mn1-x Ti (x) O-3 solidsolution, as shown by electron diffraction and aberration-correctedscanning transmission electron microscopy. Galvanostatic cycling hintsat a delayed oxygen release, due to an improved reversibility of theanionic redox, during the first 10 charge-discharge cyclesfor the x = 0.2 composition compared to the parentmaterial (x = 0), followed by pronounced oxygen redoxactivity afterward. The latter originates from a low activation energybarrier toward O-O dimer formation and Mn migration in Li2Mn0.8Ti0.2O3, as deducedfrom first-principles molecular dynamics (MD) simulations for the“charged” state. Upon lowering the Ti substitution to x = 0.05, the structural stability was drastically improvedbased on our MD analysis, stressing the importance of carefully optimizingthe substitution degree to achieve the best electrochemical performance. | ||||
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| Language | Wos | 001018266700001 | Publication Date | 2023-07-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.4 | Times cited | Open Access | Not_Open_Access: Available from 24.12.2023 | |
| Notes | Universiteit Hasselt, AUHL/15/2 – GOH3816N ; Russian Science Foundation, 20-43-01012 ; Fonds Wetenschappelijk Onderzoek, AUHL/15/2 – GOH3816N G040116N ; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 6.4; 2023 IF: NA | ||
| Call Number | EMAT @ emat @c:irua:198160 | Serial | 8809 | ||
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| Author | Pandey, T.; Peeters, F.M.; Milošević, M.V. | ||||
| Title | High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | |
| Volume | 11 | Issue | 33 | Pages | 11185-11194 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics. | ||||
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| Language | Wos | 001041124900001 | Publication Date | 2023-07-26 | |
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| ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
6.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.4; 2023 IF: 5.256 | |||
| Call Number | UA @ admin @ c:irua:198296 | Serial | 8821 | ||
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| Author | Tampieri, F.; Espona-Noguera, A.; Labay, C.; Ginebra, M.-P.; Yusupov, M.; Bogaerts, A.; Canal, C. | ||||
| Title | Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Biomaterials Science | Abbreviated Journal | |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | In the last decades, non-thermal plasma has been extensively investigated as a relevant tool for various biomedical applications, ranging from tissue decontamination to regeneration and from skin treatment to tumor therapies. This high versatility is due to the different kinds and amount of reactive oxygen and nitrogen species that can be generated during a plasma treatment and put in contact with the biological target. Some recent studies report that solutions of biopolymers with the ability to generate hydrogels, when treated with plasma, can enhance the generation of reactive species and influence their stability, resulting thus in the ideal media for indirect treatments of biological targets. The direct effects of the plasma treatment on the structure of biopolymers in water solution, as well as the chemical mechanisms responsible for the enhanced generation of RONS, are not yet fully understood. In this study, we aim at filling this gap by investigating, on the one hand, the nature and extent of the modifications induced by plasma treatment in alginate solutions, and, on the other hand, at using this information to explain the mechanisms responsible for the enhanced generation of reactive species as a consequence of the treatment. The approach we use is twofold: (i) investigating the effects of plasma treatment on alginate solutions, by size exclusion chromatography, rheology and scanning electron microscopy and (ii) study of a molecular model (glucuronate) sharing its chemical structure, by chromatography coupled with mass spectrometry and by molecular dynamics simulations. Our results point out the active role of the biopolymer chemistry during direct plasma treatment. Short-lived reactive species, such as OH radicals and O atoms, can modify the polymer structure, affecting its functional groups and causing partial fragmentation. Some of these chemical modifications, like the generation of organic peroxide, are likely responsible for the secondary generation of long-lived reactive species such as hydrogen peroxide and nitrite ions. This is relevant in view of using biocompatible hydrogels as vehicles for storage and delivery reactive species for targeted therapies. | ||||
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| Language | Wos | 000973699000001 | Publication Date | 2023-04-11 | |
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| ISSN | 2047-4830 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | Agència de Gestió d’Ajuts Universitaris i de Recerca, SGR2022-1368 ; H2020 European Research Council, 714793 ; European Cooperation in Science and Technology, CA19110 CA20114 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; We thank Gonzalo Rodríguez Cañada and Xavier Solé-Martí (Universitat Politècnica de Catalunya) for help in collecting some of the experimental data and for the useful discussions. This work has been primarily funded by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 714793). The authors acknowledge MINECO for PID2019103892RB-I00/AEI/10.13039/501100011033 project (CC). The authors belong to SGR2022-1368 (FT, AEN, CL, MPG, CC) and acknowledge Generalitat de Catalunya for the ICREA Academia Award for Excellence in Research of CC. We thank also COST Actions CA20114 (Therapeutical Applications of Cold Plasmas) and CA19110 (Plasma Applications for Smart and Sustainable Agriculture) for the stimulating environment provided. | Approved | Most recent IF: 6.6; 2023 IF: 4.21 | ||
| Call Number | PLASMANT @ plasmant @c:irua:196773 | Serial | 8794 | ||
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| Author | Almabadi, M.H.; Truta, F.M.; Adamu, G.; Cowen, T.; Tertis, M.; Alanazi, K.D.M.; Stefan, M.-G.; Piletska, E.; Kiss, B.; Cristea, C.; De Wael, K.; Piletsky, S.A.; Cruz, A.G. | ||||
| Title | Integration of smart nanomaterials for highly selective disposable sensors and their forensic applications in amphetamine determination | Type | A1 Journal article | ||
| Year | 2023 | Publication | Electrochimica acta | Abbreviated Journal | |
| Volume | 446 | Issue | Pages | 142009-142010 | |
| Keywords | A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | Screening drugs on the street and biological samples pose a challenge to law enforcement agencies due to existing detection methods and instrument limitations. Herein we present a graphene-assisted molecularly imprinted polymer nanoparticle-based sensor for amphetamine. These nanoparticles are electroactive by incorporating ferrocene in their structure. These particles act as specific actuators in electrochemical sensors, and the presence of a ferrocene redox probe embedded in the structure allows the detection of non-electroactive amphetamine. In a control approach, nanoparticles were covalently immobilised onto electrochemical sensors by drop-casting using silanes. Alternatively, nanoparticles were immobilised employing 3D printing and a graphene ink composite. The electrochemical performance of both approaches was evaluated. As a result, 3D printed nanoMIPs/graphene sensors displayed the highest selectivity in spiked human plasma, with sensitivity at 73 nA nM-1, LOD of 68 nM (RSD 2.4%) when compared to the silane drop cast electrodes. The main advantage of the optimised 3D printing technology is that it allows quantitative determination of amphetamine, a nonelectroactive drug, challenging to detect with conventional electrochemical sensors. In addition, the costefficient 3D printing method makes these sensors easy to manufacture, leading to robust, highly selective and sensitive sensors. As proof of concept, sensors were evaluated on the street specimens and clinically relevant samples and successfully validated using UPLC-MS. | ||||
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| Language | Wos | 000953087600001 | Publication Date | 2023-02-09 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0013-4686 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.6 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.6; 2023 IF: 4.798 | |||
| Call Number | UA @ admin @ c:irua:196145 | Serial | 8888 | ||
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| Author | Craig, T.M.; Kadu, A.A.; Batenburg, K.J.; Bals, S. | ||||
| Title | Real-time tilt undersampling optimization during electron tomography of beam sensitive samples using golden ratio scanning and RECAST3D | Type | A1 Journal article | ||
| Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
| Volume | 15 | Issue | 11 | Pages | 5391-5402 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Electron tomography is a widely used technique for 3D structural analysis of nanomaterials, but it can cause damage to samples due to high electron doses and long exposure times. To minimize such damage, researchers often reduce beam exposure by acquiring fewer projections through tilt undersampling. However, this approach can also introduce reconstruction artifacts due to insufficient sampling. Therefore, it is important to determine the optimal number of projections that minimizes both beam exposure and undersampling artifacts for accurate reconstructions of beam-sensitive samples. Current methods for determining this optimal number of projections involve acquiring and post-processing multiple reconstructions with different numbers of projections, which can be time-consuming and requires multiple samples due to sample damage. To improve this process, we propose a protocol that combines golden ratio scanning and quasi-3D reconstruction to estimate the optimal number of projections in real-time during a single acquisition. This protocol was validated using simulated and realistic nanoparticles, and was successfully applied to reconstruct two beam-sensitive metal–organic framework complexes. | ||||
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| Language | Wos | 000937908900001 | Publication Date | 2023-02-13 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | 1 | Open Access | OpenAccess |
| Notes | H2020 European Research Council, 815128 ; H2020 Marie Skłodowska-Curie Actions, 860942 ; | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | ||
| Call Number | EMAT @ emat @c:irua:195235 | Serial | 7260 | ||
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| Author | Nematollahi, P. | ||||
| Title | Selectivity of Mo-NC sites for electrocatalytic N₂ reduction : a function of the single atom position on the surface and local carbon topologies | Type | A1 Journal article | ||
| Year | 2023 | Publication | Applied surface science | Abbreviated Journal | |
| Volume | 612 | Issue | Pages | 155908-155909 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Transition metal (TM) doped two-dimensional single-atom catalysts are known as a promising class of catalysts for electrocatalytic gas conversion. However, the detailed mechanisms that occur at the surface of these catalysts are still unknown. In the present work, we simulate three Mo-doped nitrogenated graphene structures. In each catalyst, the position of the Mo active site and the corresponding local carbon topologies are different, i.e. MoN4C10 with in-plane Mo atom, MoN4C8 in which Mo atom bridges two adjacent armchair-like graphitic edges, and MoN2C3 in which Mo is doped at the edge of the graphene sheet. Using Density Functional Theory (DFT) calculations we discuss the electrocatalytic activity of Mosingle bondNsingle bondC structures for nitrogen reduction reaction (NRR) with a focus on unraveling the corresponding mechanisms concerning different Mo site positions and C topologies. Our results indicate that the position of the active site centers has a great effect on its electrocatalytic behavior. The gas phase N2 efficiently reduces to ammonia on MoN4C8 via the distal mechanism with an onset potential of −0.51 V. We confirm that the proposed pyridinic structure, MoN4C8, can catalyze NRR effectively with a low overpotential of 0.35 V. | ||||
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| Language | Wos | 000901469900003 | Publication Date | 2022-11-30 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.7; 2023 IF: 3.387 | |||
| Call Number | UA @ admin @ c:irua:192430 | Serial | 7275 | ||
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| Author | Li, C.-F.; Chen, L.-D.; Wu, L.; Liu, Y.; Hu, Z.-Y.; Cui, W.-J.; Dong, W.-D.; Liu, X.; Yu, W.-B.; Li, Y.; Van Tendeloo, G.; Su, B.-L. | ||||
| Title | Directly revealing the structure-property correlation in Na+-doped cathode materials | Type | A1 Journal article | ||
| Year | 2023 | Publication | Applied surface science | Abbreviated Journal | |
| Volume | 612 | Issue | Pages | 155810-10 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The introduction of Na+ is considered as an effective way to improve the performance of Ni-rich cathode materials. However, the direct structure-property correlation for Na+ doped NCM-based cathode materials remain unclear, due to the difficulty of local and accurate structural characterization for light elements such as Li and Na. Moreover, there is the complexity of the modeling for the whole Li ion battery (LIB) system. To tackle the above-mentioned issues, we prepared Na+-doped LiNi0.6Co0.2Mn0.2O2 (Na-NCM622) material. The crystal structure change and the lattice distortion with picometers precision of the Na+-doped material is revealed by Cs-corrected scanning transmission electron microscopy (STEM). Density functional theory (DFT) and the recently proposed electrochemical model, i.e., modified Planck-Nernst-Poisson coupled Frumkin-Butler-Volmer (MPNP-FBV), has been applied to reveal correlations between the activation energy and the charge transfer resistance at multiscale. It is shown that Na+ doping can reduce the activation energy barrier from. G = 1.10 eV to 1.05 eV, resulting in a reduction of the interfacial resistance from 297 O to 134 Omega. Consequently, the Na-NCM622 cathode delivers a superior capacity retention of 90.8 % (159 mAh.g(-1)) after 100 cycles compared to the pristine NCM622 (67.5 %, 108 mAh.g(-1)). Our results demonstrate that the kinetics of Li+ diffusion and the electrochemical reaction can be enhanced by Na+ doping the cathode material. | ||||
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| Language | Wos | 000892940300001 | Publication Date | 2022-11-23 | |
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| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.7; 2023 IF: 3.387 | |||
| Call Number | UA @ admin @ c:irua:192758 | Serial | 7296 | ||
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| Author | Smeyers, R.; Milošević, M.V.; Covaci, L. | ||||
| Title | Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers | Type | A1 Journal article | ||
| Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
| Volume | 15 | Issue | 9 | Pages | 4561-4569 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand. | ||||
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| Language | Wos | 000933052600001 | Publication Date | 2023-02-07 | |
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| ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
| Call Number | UA @ admin @ c:irua:195249 | Serial | 7340 | ||
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| Author | Benedet, M.; Andrea Rizzi, G.; Gasparotto, A.; Gauquelin, N.; Orekhov, A.; Verbeeck, J.; Maccato, C.; Barreca, D. | ||||
| Title | Functionalization of graphitic carbon nitride systems by cobalt and cobalt-iron oxides boosts solar water oxidation performances | Type | A1 Journal article | ||
| Year | 2023 | Publication | Applied surface science | Abbreviated Journal | |
| Volume | 618 | Issue | Pages | 156652 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The ever-increasing energy demand from the world population has made the intensive use of fossil fuels an overarching threat to global environment and human health. An appealing alternative is offered by sunlight-assisted photoelectrochemical water splitting to yield carbon-free hydrogen fuel, but kinetic limitations associated to the oxygen evolution reaction (OER) render the development of cost-effective, eco-friendly and stable electrocatalysts an imperative issue. In the present work, OER catalysts based on graphitic carbon nitride (g-C3N4) were deposited on conducting glass substrates by a simple decantation procedure, followed by functionalization with low amounts of nanostructured CoO and CoFe2O4 by radio frequency (RF)-sputtering, and final annealing under inert atmosphere. A combination of advanced characterization tools was used to investigate the interplay between material features and electrochemical performances. The obtained results highlighted the formation of a p-n junction for the g-C3N4-CoO system, whereas a Z-scheme junction accounted for the remarkable performance enhancement yielded by g-C3N4-CoFe2O4. The intimate contact between the system components also afforded an improved electrocatalyst stability in comparison to various bare and functionalized g-C3N4-based systems. These findings emphasize the importance of tailoring g-C3N4 chemico-physical properties through the dispersion of complementary catalysts to fully exploit its applicative potential. | ||||
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| Language | Wos | 000950654300001 | Publication Date | 2023-02-04 | |
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| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | 11 | Open Access | OpenAccess |
| Notes | The authors gratefully acknowledge financial support from CNR (Progetti di Ricerca @CNR – avviso 2020 – ASSIST), Padova University (P-DiSC#04BIRD2020-UNIPD EUREKA, DOR 2020–2022), AMGA Foundation (NYMPHEA project), INSTM Consortium (INSTM21PDGASPAROTTO – NANOMAT, INSTM21PDBARMAC – ATENA) and the European Union's Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3. The FWO-Hercules fund G0H4316N 'Direct electron detector for soft matter TEM' is also acknowledged. Many thanks are due to Prof. Luca Gavioli (Università Cattolica del Sacro Cuore, Brescia, Italy) and Dr. Riccardo Lorenzin (Department of Chemical Sciences, Padova University, Italy) for their invaluable technical support.; esteem3reported; esteem3TA | Approved | Most recent IF: 6.7; 2023 IF: 3.387 | ||
| Call Number | EMAT @ emat @c:irua:196150 | Serial | 7376 | ||
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| Author | Chinnabathini, V.C.; Dingenen, F.; Borah, R.; Abbas, I.; van der Tol, J.; Zarkua, Z.; D'Acapito, F.; Nguyen, T.H.T.; Lievens, P.; Grandjean, D.; Verbruggen, S.W.; Janssens, E. | ||||
| Title | Gas phase deposition of well-defined bimetallic gold-silver clusters for photocatalytic applications | Type | A1 Journal article | ||
| Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
| Volume | 15 | Issue | 14 | Pages | 6696-6708 |
| Keywords | A1 Journal article; Engineering sciences. Technology | ||||
| Abstract | Cluster beam deposition is employed for fabricating well-defined bimetallic plasmonic photocatalysts to enhance their activity while facilitating a more fundamental understanding of their properties. AuxAg1-x clusters with compositions (x = 0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1) spanning the metals' miscibility range were produced in the gas-phase and soft-landed on TiO2 P25-coated silicon wafers with an optimal coverage of 4 atomic monolayer equivalents. Electron microscopy images show that at this coverage most clusters remain well dispersed whereas EXAFS data are in agreement with the finding that the deposited clusters have an average size of ca. 5 nm and feature the same composition as the ablated alloy targets. A composition-dependant electron transfer from Au to Ag that is likely to impart chemical stability to the bimetallic clusters and protect Ag atoms against oxidation is additionally evidenced by XPS and XANES. Under simulated solar light, AuxAg1-x clusters show a remarkable composition-dependent volcano-type enhancement of their photocatalytic activity towards degradation of stearic acid, a model compound for organic fouling on surfaces. The Formal Quantum Efficiency (FQE) is peaking at the Au0.3Ag0.7 composition with a value that is twice as high as that of the pristine TiO2 P25 under solar simulator. Under UV the FQE of all compositions remains similar to that of pristine TiO2. A classical electromagnetic simulation study confirms that among all compositions Au0.3Ag0.7 features the largest near-field enhancement in the wavelength range of maximal solar light intensity, as well as sufficient individual photon energy resulting in a better photocatalytic self-cleaning activity. This allows ascribing the mechanism for photocatalysis mostly to the plasmonic effect of the bimetallic clusters through direct electron injection and near-field enhancement from the resonant cluster towards the conduction band of TiO2. These results not only demonstrate the added value of using well-defined bimetallic nanocatalysts to enhance their photocatalytic activity but also highlights the potential of the cluster beam deposition to design tailored noble metal modified photocatalytic surfaces with controlled compositions and sizes without involving potentially hazardous chemical agents. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000968631100001 | Publication Date | 2023-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
| Call Number | UA @ admin @ c:irua:196040 | Serial | 7988 | ||
| Permanent link to this record | |||||
| Author | Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V. | ||||
| Title | Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer | Type | A1 Journal article | ||
| Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
| Volume | Issue | Pages | 1-11 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand. | ||||
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| Language | Wos | 001047512300001 | Publication Date | 2023-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | Open Access | Not_Open_Access: Available from 25.01.2024 | |
| Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
| Call Number | UA @ admin @ c:irua:198290 | Serial | 8819 | ||
| Permanent link to this record | |||||
| Author | Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. | ||||
| Title | Gaussian approximation potentials for accurate thermal properties of two-dimensional materials | Type | A1 Journal article | ||
| Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
| Volume | 15 | Issue | 19 | Pages | 8772-8780 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations. | ||||
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| Language | Wos | 000976615200001 | Publication Date | 2023-04-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
| Call Number | UA @ admin @ c:irua:196722 | Serial | 8873 | ||
| Permanent link to this record | |||||
| Author | Sevik, C.; Bekaert, J.; Milošević, M.V. | ||||
| Title | Superconductivity in functionalized niobium-carbide MXenes | Type | A1 Journal article | ||
| Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
| Volume | 15 | Issue | 19 | Pages | 8792-8799 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000976973900001 | Publication Date | 2023-04-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
| Call Number | UA @ admin @ c:irua:196711 | Serial | 8938 | ||
| Permanent link to this record | |||||
| Author | de la Encarnación, C.; Jungwirth, F.; Vila-Liarte, D.; Renero-Lecuna, C.; Kavak, S.; Orue, I.; Wilhelm, C.; Bals, S.; Henriksen-Lacey, M.; Jimenez de Aberasturi, D.; Liz-Marzán, L.M. | ||||
| Title | Hybrid core–shell nanoparticles for cell-specific magnetic separation and photothermal heating | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of materials chemistry B : materials for biology and medicine | Abbreviated Journal | |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Hyperthermia, as the process of heating a malignant site above 42 °C to trigger cell death, has emerged as an effective and selective cancer therapy strategy. Various modalities of hyperthermia have been proposed, among which magnetic and photothermal hyperthermia are known to benefit from the use of nanomaterials. In this context, we introduce herein a hybrid colloidal nanostructure comprising plasmonic gold nanorods (AuNRs) covered by a silica shell, onto which iron oxide nanoparticles (IONPs) are subsequently grown. The resulting hybrid nanostructures are responsive to both external magnetic fields and near-infrared irradiation. As a result, they can be applied for the targeted magnetic separation of selected cell populations – upon targeting by antibody functionalization – as well as for photothermal heating. Through this combined functionality, the therapeutic effect of photothermal heating can be enhanced. We demonstrate both the fabrication of the hybrid system and its application for targeted photothermal hyperthermia of human glioblastoma cells. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000968908400001 | Publication Date | 2023-04-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2050-750X | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
7 | Times cited | 1 | Open Access | OpenAccess |
| Notes | Ministerio de Ciencia e Innovación, PID2019-108854RA-I00 ; H2020 European Research Council, ERC AdG 787510, 4DBIOSERS ERC CoG 815128, REALNANO ; Fonds Wetenschappelijk Onderzoek, PhD research grant 1181122N ; | Approved | Most recent IF: 7; 2023 IF: 4.543 | ||
| Call Number | EMAT @ emat @c:irua:195879 | Serial | 7261 | ||
| Permanent link to this record | |||||
| Author | Xie, Y.; Van Tendeloo, M.; Zhu, W.; Peng, L.; Vlaeminck, S.E. | ||||
| Title | Autotrophic nitrogen polishing of secondary effluents : Alkaline pH and residual nitrate control S0-driven denitratation for downstream anammox treatment | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of Water Process Engineering | Abbreviated Journal | |
| Volume | 56 | Issue | Pages | 104402-104409 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Energy-lean nitrogen removal technologies, such as partial nitritation/anammox, often encounter effluent issues due to elevated nitrate and ammonium levels. This study proposed a novel autotrophic polishing strategy coupling sulfur-driven denitratation with anammox. To explore the denitratation potential in obtaining stable and sufficient nitrite accumulation, the effects of pH, residual nitrate level, and biomass-specific nitrate loading rate (BSNLR) were investigated in an S0-packed bed reactor at low hydraulic retention time (i.e., 0.2 h). Implementing pH and residual nitrate control strategies would be easier in practice than BSNLR control to polish secondary effluent. Alkaline pH values could realize successful nitrite accumulation without residual nitrate, and further intensify the accumulation under increased residual nitrate levels. The nitrate level was positively correlated with the nitrite accumulation efficiency. At pH 8.5 and nitrate concentration of 1.0 ± 0.8 mg N L−1, sulfur-driven denitratation could successfully maintain nitrite accumulation of 6.4 ± 1.0 mg NO2−-N L−1, ideally for the downstream anammox in case of residual ammonium levels of around 5 mg N L−1. Since Thiobacillus members play a key role in managing nitrite accumulation, their abundance should be guaranteed in the practical application. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001103341400001 | Publication Date | 2023-10-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2214-7144 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
7 | Times cited | Open Access | Not_Open_Access: Available from 18.04.2024 | |
| Notes | Approved | Most recent IF: 7; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:200036 | Serial | 8835 | ||
| Permanent link to this record | |||||
| Author | Mangnus, M.J.J.; de Wit, J.W.; Vonk, S.J.W.; Geuchies, J.J.; Albrecht, W.; Bals, S.; Houtepen, A.J.; Rabouw, F.T. | ||||
| Title | High-throughput characterization of single-quantum-dot emission spectra and spectral diffusion by multiparticle spectroscopy | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS Photonics | Abbreviated Journal | |
| Volume | 10 | Issue | 8 | Pages | 2688-2698 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In recent years, quantum dots (QDs) have emerged as bright,color-tunablelight sources for various applications such as light-emitting devices,lasing, and bioimaging. One important next step to advance their applicabilityis to reduce particle-to-particle variations of the emission propertiesas well as fluctuations of a single QD's emission spectrum,also known as spectral diffusion (SD). Characterizing SD is typicallyinefficient as it requires time-consuming measurements at the single-particlelevel. Here, however, we demonstrate multiparticle spectroscopy (MPS)as a high-throughput method to acquire statistically relevant informationabout both fluctuations at the single-particle level and variationsat the level of a synthesis batch. In MPS, we simultaneously measureemission spectra of many (20-100) QDs with a high time resolution.We obtain statistics on single-particle emission line broadening fora batch of traditional CdSe-based core-shell QDs and a batchof the less toxic InP-based core-shell QDs. The CdSe-basedQDs show significantly narrower homogeneous line widths, less SD,and less inhomogeneous broadening than the InP-based QDs. The timescales of SD are longer in the InP-based QDs than in the CdSe-basedQDs. Based on the distributions and correlations in single-particleproperties, we discuss the possible origins of line-width broadeningof the two types of QDs. Our experiments pave the way to large-scale,high-throughput characterization of single-QD emission propertiesand will ultimately contribute to facilitating rational design offuture QD structures. | ||||
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| Language | Wos | 001009443500001 | Publication Date | 2023-06-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2330-4022 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
7 | Times cited | 1 | Open Access | OpenAccess |
| Notes | This work was supported by The Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation Programme funded by the Ministry of Education, Culture and Science of the government of The Netherlands. The electron microscopy experiments at EMAT were supported by the European Commission (EUSMI grant E210100474). | Approved | Most recent IF: 7; 2023 IF: 6.756 | ||
| Call Number | UA @ admin @ c:irua:197337 | Serial | 8879 | ||
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| Author | Van Hoecke, L.; Kummamuru, N.B.; Pourfallah, H.; Verbruggen, S.W.; Perreault, P. | ||||
| Title | Intensified swirling reactor for the dehydrogenation of LOHC | Type | A1 Journal article | ||
| Year | 2023 | Publication | International journal of hydrogen energy | Abbreviated Journal | |
| Volume | Issue | Pages | 1-13 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology | ||||
| Abstract | In the recent advances towards more sustainable global energy supply, H2 is a possible alternative for large scale energy storage. In this view, Liquid Organic Hydrogen Carriers (LOHC) are a class of molecules that allow for easier long term energy storage compared to conventional H2 technologies. CFD simulations were used to showcase the hydrodynamics of the dehydrogenation of a LOHC in a new reactor unit, via a cold flow mock-up study. This reactor was designed to allow for a swirling motion of the liquid carrier material, favouring the removal of H2 gas from the flow and forcing the equilibrium of the reaction towards dehydrogenation, as well as to keep the catalyst particles in motion. The CFD simulations were validated qualitatively with experimental operation of the reactor, in a system with identical dimensionless numbers (Reynolds and Stokes), in order to use less costly products during the prototyping phase. | ||||
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| Language | Wos | 001139598200001 | Publication Date | 2023-08-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0360-3199 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
7.2 | Times cited | Open Access | Not_Open_Access: Available from 01.03.2024 | |
| Notes | Approved | Most recent IF: 7.2; 2023 IF: 3.582 | |||
| Call Number | UA @ admin @ c:irua:198534 | Serial | 8889 | ||
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| Author | Mercer, Er.; Van Alphen, S.; van Deursen, Cf.a.m.; Righart, Tw.h.; Bongers, Wa.; Snyders, R.; Bogaerts, A.; van de Sanden, Mc.m.; Peeters, Fj.j. | ||||
| Title | Post-plasma quenching to improve conversion and energy efficiency in a CO2 microwave plasma | Type | A1 Journal article | ||
| Year | 2023 | Publication | Fuel | Abbreviated Journal | |
| Volume | 334 | Issue | Pages | 126734 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Transforming CO2 into value-added chemicals is crucial to realizing a carbon–neutral economy, and plasma-based conversion, a Power-2-X technology, offers a promising route to realizing an efficient and scalable process. This paper investigates the effects of post-plasma placement of a converging–diverging nozzle in a vortex-stabilized 2.45 GHz CO2 microwave plasma reactor to increase energy efficiency and conversion. The CDN leads to a 21 % relative increase in energy efficiency (31 %) and CO2 conversion (13 %) at high flow rates and near-atmospheric conditions. The most significant performance improvement was seen at low flow rates and sub-atmospheric pressure (300 mbar), where energy efficiency was 23 % and conversion was 28 %, a 71 % relative increase over conditions without the CDN. Using CFD simulations, we found that the CDN produces a change in the flow geometry, leading to a confined temperature profile at the height of the plasma, and forced extraction of CO to the post-CDN region. | ||||
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| Language | Wos | 000891307400008 | Publication Date | 2022-11-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0016-2361 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
7.4 | Times cited | Open Access | OpenAccess | |
| Notes | This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement No 810182 – SCOPE ERC Synergy project) and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. In addition, this work has been carried out as part of the Plasma Power to Gas research program with reference 15325, which is by the Netherlands Organization for Scientific Research (NWO) and Alliander N.V. | Approved | Most recent IF: 7.4; 2023 IF: 4.601 | ||
| Call Number | PLASMANT @ plasmant @c:irua:192784 | Serial | 7235 | ||
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| Author | Kummamuru, N.B.; Watson, G.; Ciocarlan, R.-G.; Verbruggen, S.W.; Cool, P.; Van Der Voort, P.; Perreault, P. | ||||
| Title | Accelerated methane storage in clathrate hydrates using mesoporous (Organo-) silica materials | Type | A1 Journal article | ||
| Year | 2023 | Publication | Fuel | Abbreviated Journal | |
| Volume | 354 | Issue | Pages | 129403-129418 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA) | ||||
| Abstract | Methane (CH4) clathrate hydrates have gained much attention in the ever-growing search for novel energy storage methods; however, they are currently limited due to their poor water-to-hydrate conversions and slow formation kinetics. To surmount these bottlenecks, significant research has been centered on the design of novel methods (porous media). In this vein, the present work explores two hydrophobic mesoporous solids, an alkyl-grafted mesoporous silica (SBA-15 C8) and a periodic mesoporous organosilica (Ring-PMO), in their ability to promote CH4 clathrates. Both materials have shown to facilitate CH4 clathrate formation at mild operating conditions (6 MPa and 269–276 K). The study revealed that the maximal CH4 storage capacities are strongly linked to the critical/optimal quantity of water in the system which was determined to be at 130% and 200% of the pore volume for SBA-15 C8 and Ring-PMO, respectively. Up to 90% and 95% of the maximum water-to-hydrate conversions were achieved in 90 min at the lowest experimental temperature and critical water content for SBA-15 C8 and Ring-PMO, respectively. At these conditions, SBA-15 C8 and Ring-PMO showed a maximum gas uptake of 98.2 and 101.2 mmol CH4/mol H2O, respectively. Both the materials exhibited no chemical or morphological changes post-clathrate formations (characterized using FT-IR, N2 sorption, XRD, and TEM), inferring their viability as clathrate promoters for multiple cycles. An integrated multistep model was considered adequate for representing the hydrate crystallization kinetics and fits well with the experimental kinetic data with a low average absolute deviation in water-to-hydrate conversions among the three distinct kinetic models analyzed. Overall, the results from this study demonstrate hydrophobic porous materials as effective promoters of CH4 clathrates, which could make clathrate-based CH4 storage and transport technology industrially viable. | ||||
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| Language | Wos | 001059413200001 | Publication Date | 2023-08-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0016-2361 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
7.4 | Times cited | Open Access | Not_Open_Access: Available from 07.02.2024 | |
| Notes | Approved | Most recent IF: 7.4; 2023 IF: 4.601 | |||
| Call Number | UA @ admin @ c:irua:197987 | Serial | 8829 | ||
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| Author | Alvarado-Alvarado, A.A.; De Bock, A.; Ysebaert, T.; Belmans, B.; Denys, S. | ||||
| Title | Modeling the hygrothermal behavior of green walls in Comsol Multiphysics® : validation against measurements in a climate chamber | Type | A1 Journal article | ||
| Year | 2023 | Publication | Building and environment | Abbreviated Journal | |
| Volume | 238 | Issue | Pages | 110377-12 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Energy and Materials in Infrastructure and Buildings | ||||
| Abstract | Green walls (GW) can diminish building's surface temperature through shading, insulation, and evapotranspiration mechanisms. These can be analyzed by computer models that account for heat and mass transfer phenomena. However, most previous models were one-dimensional thermal simulations in which boundary conditions (BC), like convective moisture transport, were not or only partly considered. The present work proposes a more comprehensive way to predict GW's hygrothermal behavior by integrating a 3D multiphysics model that couples heat and moisture transport in Comsol Multiphysics®. The air cavity that usually separates the GW from the building was also considered. Heat sink terms were added to represent plants' transpiration and substrates' evaporation, considering the leaf area density (LAD) and substrate's water saturation (Sr). The model was validated against experiments where four green wall-test panels (GW-TPs) were evaluated in a climate chamber under steady-state conditions. This provides a much sounder approach for validation than what currently exists (r = 0.97; RMSE = 0.33 °C). The four GW-TPs decreased the masonry's surface temperature in the range of 0.89–1.14 °C (0.97 ± 0.11 SD °C). The average contribution of the evapotranspiration effect was 30%, whereas the contribution of the air cavity was 60.7 ± 0.09%. The temperature at the substrate's rear was reduced on average by 0.57 ± 0.15 SD °C. When solar radiation was considered as a BC, the GW-TPs decreased the building's surface temperature by 10 °C. Lastly, high values of LAD and Sr translated into increased temperature reduction values. | ||||
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| Language | Wos | 001001412600001 | Publication Date | 2023-05-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0360-1323 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
7.4 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 7.4; 2023 IF: 4.053 | |||
| Call Number | UA @ admin @ c:irua:196467 | Serial | 8899 | ||
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| Author | Alvarez-Martin, A.; Quanico, J.; Scovacricchi, T.; Avranovich Clerici, E.; Baggerman, G.; Janssens, K. | ||||
| Title | Chemical mapping of the degradation of geranium lake in paint cross sections by MALDI-MSI | Type | A1 Journal article | ||
| Year | 2023 | Publication | Analytical chemistry | Abbreviated Journal | |
| Volume | 95 | Issue | 49 | Pages | 18215-18223 |
| Keywords | A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS); Ecosphere | ||||
| Abstract | Matrix assisted laser desorption ionization-mass spectrometry imaging (MALDI-MSI) has become a powerful method to extract spatially resolved chemical information in complex materials. This study provides the first use of MALDI-MSI to define spatial–temporal changes in oil paints. Due to the highly heterogeneous nature of oil paints, the sample preparation had to be optimized to prevent molecules from delocalizing. Here, we present a new protocol for the layer-specific analysis of oil paint cross sections achieving a lateral resolution of 10 μm and without losing ionization efficiency due to topographic effects. The efficacy of this method was investigated in oil paint samples containing a mixture of two historic organic pigments, geranium lake and lead white, a mixture often employed in the work of painter Vincent Van Gogh. This methodology not only allows for spatial visualization of the molecules responsible for the pink hue of the paint but also helps to elucidate the chemical changes behind the discoloration of paintings with this composition. The results demonstrate that this approach provides valuable molecular compositional information about the degradation pathways of pigments in specific paint layers and their interaction with the binding medium and other paint components and with light over time. Since a spatial correlation between molecular species and the visual pattern of the discoloration pattern can be made, we expect that mass spectrometry imaging will become highly relevant in future degradation studies of many more historical pigments and paints. | ||||
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| Language | Wos | 001142876000001 | Publication Date | 2023-11-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
7.4 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 7.4; 2023 IF: 6.32 | |||
| Call Number | UA @ admin @ c:irua:201644 | Serial | 9007 | ||
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| Author | De Bock, A.; Belmans, B.; Vanlanduit, S.; Blom, J.; Alvarado Alvarado, A.A.; Audenaert, A. | ||||
| Title | A review on the leaf area index (LAI) in vertical greening systems | Type | A1 Journal article | ||
| Year | 2023 | Publication | Building and environment | Abbreviated Journal | |
| Volume | 229 | Issue | Pages | 109926-14 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Sustainable Pavements and Asphalt Research (SuPAR); Energy and Materials in Infrastructure and Buildings | ||||
| Abstract | The leaf area index (LAI) is a key dynamic parameter in Vertical Greening Systems (VGS). It quantifies the total amount of leaf area in the canopy and largely determines the extent of co-benefits of VGS. Whereas many studies on VGS discuss the importance of the LAI, only few elaborate on the parameter itself, how it is determined and what the current limitations are in VGS. Moreover, although there is scientific consensus on the importance of LAI in VGS, specific non-destructive monitoring techniques for continuous LAI monitoring appear to be absent, which results in limited overall data on the LAI of VGS under different spatial and temporal conditions and problems in quantifying the benefits of VGS in practice. To fill these gaps, this paper specifically focuses on the LAI of VGS and its monitoring techniques. An overview of existing LAI monitoring techniques in the field of VGS is presented. To arrive at dedicated techniques, this is complemented by a thorough analysis of LAI monitoring techniques used in other research fields, e.g. agriculture and forestry. It is established that two indirect techniques for LAI monitoring are currently available in the VGS sector, but a proper standardized sampling methodology currently lacks. Monitoring techniques used in other sectors offer opportunities for developing dedicated monitoring methods for VGS, but require further research due to the specific features of VGS systems. Furthermore, guidelines are proposed for a more standardized LAI determination of reporting of LAI values in VGS. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000950866100001 | Publication Date | 2022-12-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0360-1323 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
7.4 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 7.4; 2023 IF: 4.053 | |||
| Call Number | UA @ admin @ c:irua:194575 | Serial | 9085 | ||
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| Author | Cheng, X.; Xu, W.; Wen, H.; Zhang, J.; Zhang, H.; Li, H.; Peeters, F.M.; Chen, Q. | ||||
| Title | Electronic properties of 2H-stacking bilayer MoS₂ measured by terahertz time-domain spectroscopy | Type | A1 Journal article | ||
| Year | 2023 | Publication | Frontiers of physics | Abbreviated Journal | |
| Volume | 18 | Issue | 5 | Pages | 53303-53311 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Bilayer (BL) molybdenum disulfide (MoS2) is one of the most important electronic structures not only in valleytronics but also in realizing twistronic systems on the basis of the topological mosaics in moire superlattices. In this work, BL MoS2 on sapphire substrate with 2H-stacking structure is fabricated. We apply the terahertz (THz) time-domain spectroscopy (TDS) for examining the basic optoelectronic properties of this kind of BL MoS2. The optical conductivity of BL MoS2 is obtained in temperature regime from 80 K to 280 K. Through fitting the experimental data with the theoretical formula, the key sample parameters of BL MoS2 can be determined, such as the electron density, the electronic relaxation time and the electronic localization factor. The temperature dependence of these parameters is examined and analyzed. We find that, similar to monolayer (ML) MoS2, BL MoS2 with 2H-stacking can respond strongly to THz radiation field and show semiconductor-like optoelectronic features. The theoretical calculations using density functional theory (DFT) can help us to further understand why the THz optoelectronic properties of BL MoS2 differ from those observed for ML MoS2. The results obtained from this study indicate that the THz TDS can be applied suitably to study the optoelectronic properties of BL MoS2 based twistronic systems for novel applications as optical and optoelectronic materials and devices. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000991955300002 | Publication Date | 2023-05-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-0462; 2095-0470 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
7.5 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 7.5; 2023 IF: 2.579 | |||
| Call Number | UA @ admin @ c:irua:197398 | Serial | 8818 | ||
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| Author | Ivanov, V.; Paunska, T.; Lazarova, S.; Bogaerts, A.; Kolev, S. | ||||
| Title | Gliding arc/glow discharge for CO2 conversion: Comparing the performance of different discharge configurations | Type | A1 Journal Article;CO2 conversion | ||
| Year | 2023 | Publication | Journal of CO2 Utilization | Abbreviated Journal | |
| Volume | 67 | Issue | Pages | 102300 | |
| Keywords | A1 Journal Article;CO2 conversion; CO2 dissociation; Low current gliding arc; Magnetic stabilization; Magnetically stabilized discharge; Gliding glow discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | We studied the use of low current (hundreds of milliamperes) gliding arc/glow discharges for CO2 dissociation, at atmospheric pressure, in three different configurations. All of these are based on the gliding arc design with flat diverging electrodes. The discharge is mainly in the normal glow regime with contracted positive column. The CO2 gas is injected from a nozzle, at the closest separation between the electrodes. A pair of quartz glasses is placed on both sides of the electrodes, so that the gas flow is restricted to the active plasma area, between the electrodes. For two of the tested configurations, an external magnetic field was applied, to create a magnetic force, both in the direction of the gas flow, and opposite to the gas flow. In the first case, the arc is accelerated, shortening the period between ignition and extinction, while in the second case, it is stabilized (magneticallystabilized). We studied two quantities, namely the CO2 conversion and the energy efficiency of the conversion. Generally, the CO2 conversion decreases with increasing flow rate and increases with power. The energy efficiency increases with the flow rate, for all configurations. The magnetically-stabilized configuration is more stable and efficient at low gas flow rates, but has poor performance at high flow rates, while the non-stabilized configurations exhibit good conversion for a larger range of flow rates, but they are generally more unstable and less efficient. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000891249700001 | Publication Date | 0000-00-00 | |
| 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 citing articles | |
| Impact Factor |
7.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work was supported by the Bulgarian National Science Fund, Ministry of Education and Science, research grant KP-06-OPR 04/4 from 14.12.2018 and by the European Regional Development Fund within the Operational Programme “Science and Education for Smart Growth 2014 – 2020″ under the Project CoE “National center of mechatronics and clean technologies” BG05M2OP001-1.001-0008. | Approved | Most recent IF: 7.7; 2023 IF: 4.292 | ||
| Call Number | PLASMANT @ plasmant @c:irua:191816 | Serial | 7117 | ||
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| Author | Verheyen, C.; van ’t Veer, K.; Snyders, R.; Bogaerts, A. | ||||
| Title | Atomic oxygen assisted CO2 conversion: A theoretical analysis | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of CO2 utilization | Abbreviated Journal | |
| Volume | 67 | Issue | Pages | 102347 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | With climate change still a pressing issue, there is a great need for carbon capture, utilisation and storage (CCUS) methods. We propose a novel concept where CO2 conversion is accomplished by O2 splitting followed by the addition of O atoms to CO2. The latter is studied here by means of kinetic modelling. In the first instance, we study various CO2/O ratios, and we observe an optimal CO2 conversion of around 30–40% for 50% O addition. Gas temperature also has a large influence, with a minimum temperature of around 1000 K to a maximum of 2000 K for optimal conversion. In the second instance, we study various CO2/O/O2 ratios, due to O2 being a starting gas. Also here we define optimal regions for CO2 conversion, which reach maximum conversion for a CO2 fraction of 50% and an O/O2 ratio bigger than 1. Those can be expanded by heating on one hand, for low atomic oxygen availability, and by quenching after reaction on the other hand, for cases where the temperatures are too high. Our model predictions can serve as a guideline for experimental research in this domain. |
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| Language | Wos | 000908384000005 | Publication Date | 0000-00-00 | |
| 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 citing articles | |
| Impact Factor |
7.7 | Times cited | Open Access | OpenAccess | |
| Notes | This research was supported by FWO – PhD fellowship-aspirant, Grant 1184820N. We also want to thank Bj¨orn Loenders and Joachim Slaets. | Approved | Most recent IF: 7.7; 2023 IF: 4.292 | ||
| Call Number | PLASMANT @ plasmant @c:irua:192321 | Serial | 7231 | ||
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| Author | Vertongen, R.; Bogaerts, A. | ||||
| Title | How important is reactor design for CO2 conversion in warm plasmas? | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Journal of CO2 Utilization | Abbreviated Journal | |
| Volume | 72 | Issue | Pages | 102510 | |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | In this work, we evaluated several new electrode configurations for CO2 conversion in a gliding arc plasmatron (GAP) reactor. Although the reactor design influences the performance, the best results give only slightly higher CO2 conversion than the basic GAP reactor design, which indicates that this reactor may have reached its performance limits. Moreover, we compared our results to those of four completely different plasma reactors, also operating at atmospheric pressure and with contact between the plasma and the electrodes. Surprisingly, the performance of all these warm plasmas is very similar (CO2 conversion around 10 % for an energy efficiency around 30 %). In view of these apparent performance limits regarding the reactor design, we believe further improvements should focus on other aspects, such as the post-plasma-region where the implementation of nozzles or a carbon bed are promising. We summarize the performance of our GAP reactor by comparing the energy efficiency and CO2 conversion for all different plasma reactors reported in literature. We can conclude that the GAP is not the best plasma reactor, but its operation at atmospheric pressure makes it appealing for industrial application. We believe that future efforts should focus on process design, techno-economic assessments and large-scale demonstrations: these will be crucial to assess the real industrial potential of this warm plasma technology |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001024970900001 | Publication Date | 2023-06-16 | |
| 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 citing articles | |
| Impact Factor |
7.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 110221N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreements No 810182 – SCOPE ERC Synergy project and No. 101081162 — “PREPARE” ERC Proof of Concept project). We also thank I. Tsonev, P. Heirman, F. Girard-Sahun and G. Trenchev for the interesting discussions and practical help with the experiments, as well as J. Creel for his ideas on the inserted anode designs. | Approved | Most recent IF: 7.7; 2023 IF: 4.292 | ||
| Call Number | PLASMANT @ plasmant @c:irua:197044 | Serial | 8799 | ||
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| Author | Kelly, S.; Mercer, E.; De Meyer, R.; Ciocarlan, R.-G.; Bals, S.; Bogaerts, A. | ||||
| Title | Microwave plasma-based dry reforming of methane: Reaction performance and carbon formation | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of CO2 utilization | Abbreviated Journal | Journal of CO2 Utilization |
| Volume | 75 | Issue | Pages | 102564 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | e investigate atmospheric pressure microwave (MW) plasma (2.45 GHz) conversion in CO2 and CH4 mixtures (i.e., dry reforming of methane, DRM) focusing on reaction performance and carbon formation. Promising energy costs of ~2.8–3.0 eV/molecule or ~11.1–11.9 kJ/L are amongst the best performance to date considering the current state-of-the-art for plasma-based DRM for all types of plasma. The conversion is in the range of ~46–49% and ~55–67% for CO2 and CH4, respectively, producing primarily syngas (i.e., H2 and CO) with H2/CO ratios of ~0.6–1 at CH4 fractions ranging from 30% to 45%. Water is the largest byproduct with levels ranging ~7–14% in the exhaust. Carbon particles visibly impact the plasma at higher CH4 fractions (> 30%), where they become heated and incandescent. Particle luminosity increases with increasing CH4 fractions, with the plasma becoming unstable near a 1:1 mixture (i.e., > 45% CH4). Electron microscopy of the carbon material reveals an agglomerated morphology of pure carbon nanoparticles. The mean particle size is determined as ~20 nm, free of any metal contamination, consistent with the electrode-less MW design. | ||||
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| Language | Wos | 001065310000001 | Publication Date | 2023-08-10 | |
| 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 citing articles | |
| Impact Factor |
7.7 | Times cited | 6 | Open Access | OpenAccess |
| 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; 2023 IF: 4.292 | ||
| Call Number | PLASMANT @ plasmant @c:irua:198155 | Serial | 8807 | ||
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| Author | Tsonev, I.; O’Modhrain, C.; Bogaerts, A.; Gorbanev, Y. | ||||
| Title | Nitrogen Fixation by an Arc Plasma at Elevated Pressure to Increase the Energy Efficiency and Production Rate of NOx | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS Sustainable Chemistry and Engineering | Abbreviated Journal | |
| Volume | 11 | Issue | 5 | Pages | 1888-1897 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-based nitrogen fixation for fertilizer production is an attractive alternative to the fossil fuel-based industrial processes. However, many factors hinder its applicability, e.g., the commonly observed inverse correlation between energy consumption and production rates or the necessity to enhance the selectivity toward NO2, the desired product for a more facile formation of nitrate-based fertilizers. In this work, we investigated the use of a rotating gliding arc plasma for nitrogen fixation at elevated pressures (up to 3 barg), at different feed gas flow rates and composition. Our results demonstrate a dramatic increase in the amount of NOx produced as a function of increasing pressure, with a record-low EC of 1.8 MJ/(mol N) while yielding a high production rate of 69 g/h and a high selectivity (94%) of NO2. We ascribe this improvement to the enhanced thermal Zeldovich mechanism and an increased rate of NO oxidation compared to the back reaction of NO with atomic oxygen, due to the elevated pressure. | ||||
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| Language | Wos | 000924366700001 | Publication Date | 2023-02-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
8.4 | Times cited | Open Access | OpenAccess | |
| Notes | Fonds Wetenschappelijk Onderzoek, G0G2322N ; Horizon 2020 Framework Programme, 965546 ; | Approved | Most recent IF: 8.4; 2023 IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:194281 | Serial | 7239 | ||
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| Author | Eshtehardi, H.A.; van 't Veer, K.; Delplancke, M.-P.; Reniers, F.; Bogaerts, A. | ||||
| Title | Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS Sustainable Chemistry and Engineering | Abbreviated Journal | |
| Volume | 11 | Issue | 5 | Pages | 1720-1733 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma catalysis is emerging for plasma-assisted gas conversion processes. However, the underlying mechanisms of plasma catalysis are poorly understood. In this work, we present a 1D heterogeneous catalysis model with axial dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in the process stream in the axial direction), for plasma-catalytic NO production from N2/O2 mixtures. We investigate the concentration and reaction rates of each species formed as a function of time and position across the catalyst, in order to determine the underlying mechanisms. To obtain insights into how the performance of the process can be further improved, we also study how changes in the postplasma gas flow composition entering the catalyst bed and in the operation conditions of the catalytic stage affect the performance of NO production. | ||||
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| Language | Wos | 000926412800001 | Publication Date | 2023-02-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
8.4 | Times cited | Open Access | OpenAccess | |
| Notes | Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ; | Approved | Most recent IF: 8.4; 2023 IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:195377 | Serial | 7241 | ||
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