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Author |
De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. |
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Title |
Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
488 |
Issue |
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Pages |
150838 |
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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) |
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Abstract |
Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor. |
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001221606600001 |
Publication Date |
2024-03-30 |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor  |
15.1 |
Times cited |
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Open Access |
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Notes |
This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:205154 |
Serial |
9115 |
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Author |
Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. |
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Title |
Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
492 |
Issue |
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Pages |
152006 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion. |
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Publication Date |
2024-05-09 |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
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Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). 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. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9132 |
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Author |
Lv, H.; Meng, S.; Cui, Z.; Li, S.; Li, D.; Gao, X.; Guo, H.; Bogaerts, A.; Yi, Y. |
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Title |
Plasma-catalytic direct oxidation of methane to methanol over Cu-MOR: Revealing the zeolite-confined Cu2+ active sites |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
496 |
Issue |
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Pages |
154337 |
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Keywords |
A1 Journal Article; Direct oxidation Methanol production Plasma catalysis Copper-mordenite catalysts; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Efficient methane conversion to methanol remains a significant challenge in chemical industry. This study investigates the direct oxidation of methane to methanol under mild conditions, employing a synergy of nonthermal plasma and Cu-MOR (Copper-Mordenite) catalysts. Catalytic tests demonstrate that the Cu-MOR IE-3 catalyst (i.e., prepared by three cycles of ion exchange) exhibits superior catalytic performance (with 51 % methanol selectivity and 7.9 % methane conversion). Conversely, the Cu-MOR catalysts prepared via wetness impregnation tend to over-oxidize CH4 to CO and CO2. Through systematic catalyst characterizations (XRD, TPR, UV–Vis, HRTEM, XPS), we elucidate that ion exchange mainly leads to the formation of zeolite-confined Cu2+ species, while wetness impregnation predominantly results in CuO particles. Based on the catalytic performance, catalyst characterizations and in-situ FTIR spectra, we conclude that zeolite-confined Cu2+ species serve as the active sites for plasma-catalytic direct oxidation of methane to methanol. |
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Publication Date |
2024-08-02 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
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Notes |
PetroChina Innovation Foundation, 2018D-5007-0501 ; Fundamental Research Funds for the Central Universities, DUT21JC40 ; Fundamental Research Funds for the Central Universities; China Scholarship Council; National Natural Science Foundation of China, 22272015 ; |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9260 |
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Author |
Sun, J.; Chen, Q.; Qin, W.; Wu, H.; Liu, B.; Li, S.; Bogaerts, A. |
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Title |
Plasma-catalytic dry reforming of CH4: Effects of plasma-generated species on the surface chemistry |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
498 |
Issue |
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Pages |
155847 |
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Keywords |
A1 Journal Article; Dry reforming of methane Plasma catalysis Plasma-enhanced surface chemistry Path flux and sensitivity analysis Coking kinetics; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
By means of steady-state experiments and a global model, we studied the effects of plasma-generated reactive species on the surface chemistry and coking in plasma-catalytic CH4/CO2 reforming at reduced pressure (8–40 kPa). We used a hybrid ZDPlasKin-CHEMKIN model to predict the species densities over time. The detailed plasma-catalytic mechanism consists of the plasma discharge scheme, a gas-phase chemistry set and a surface mechanism. Our experimental results show that the coupling of Ni/SiO2 catalyst with plasma is more effective in CH4/CO2 activation and conversion than unpacked DBD plasma, with syngas being the main products. The
highest total conversion of 16 % was achieved at 8000 V and 473 K, with corresponding CO and H2 yields of 15 % and 12 %, respectively. The reactants conversion and product selectivity are well captured by the kinetic model. Our simulation results suggest that vibrational species and radicals can accelerate the dissociative adsorption and Eley-Rideal (E-R) reactions. Path flux analysis shows that E-R reactions dominate the surface reaction pathways, which differs from thermal catalysis, indicating that the coupling of non-equilibrium plasma and catalysis can effectively shift the formation and consumption pathways of important adsorbates. For instance, our model suggests that HCOO(s) is primarily generated through the E-R reaction CO2(v) + H(s) → HCOO(s), while the hydrogenation reaction HCOO(s) + H → HCOOH(s) is the main source of HCOOH(s). Carbon deposition on the
catalyst surface is primarily formed through the stepwise dehydrogenation of CH4, while the E-R reactions enhanced by plasma-generated H and O atoms dominate the consumption of carbon deposition. This work provides new insights into the effects of reactive species on the surface chemistry in plasma-catalytic CH4/CO2 reforming. |
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Wos |
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Publication Date |
2024-09-17 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
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Notes |
National Natural Science Foundation of China; |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9266 |
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Author |
Fedirchyk, I.; Tsonev, I.; Quiroz Marnef, R.; Bogaerts, A. |
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Title |
Plasma-assisted NH3 cracking in warm plasma reactors for green H2 production |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
499 |
Issue |
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Pages |
155946 |
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Keywords |
A1 Journal Article; Plasma-assisted NH3 cracking Plasma reactors Warm plasma H2 production from NH3; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
renewable energy. Plasma technology is promising for this purpose, as it can crack NH3 without the need for a catalyst and is highly compatible with renewable electricity, reducing the environmental footprint of the cracking process. This work investigates the NH3 cracking performance of four different warm plasma reactors with different configurations and operating in a wide range of conditions. We show that the NH3 conversion in warm plasma reactors is primarily determined by the specific energy input, with the main difference observed in the energy cost (EC) of cracking. The lowest EC obtained is 146 kJ/mol but at a conversion of only 8 %. A more reasonable conversion of around 50 % yields an EC of around 200 kJ/mol in two of the reactors investigated. Plasma reactors operating at higher feed flow rates are more efficient and yield a higher H2 production rate. Our data indicate that NH3 cracking in these warm plasma reactors occurs mainly via thermal chemistry, with nonthermal plasma chemistry playing a less prominent role. NH3 decomposes not only inside the plasma core but also in a hot volume around it, which reduces the EC. Our study shows that warm plasmas are significantly more efficient for NH3 cracking than cold plasmas, even when the latter are combined with catalysts. |
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Wos |
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Publication Date |
2024-09-19 |
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Abbreviated Series Title |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
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Notes |
Belgian Federal Government; European Commission Marie Sklodowska-Curie Actions; |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9267 |
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Author |
Xu, X.; Vereecke, G.; Chen, C.; Pourtois, G.; Armini, S.; Verellen, N.; Tsai, W.K.; Kim, D.W.; Lee, E.; Lin, C.Y.; Van Dorpe, P.; Struyf, H.; Holsteyns, F.; Moshchalkov, V.; Indekeu, J.; De Gendt, S.; |
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Title |
Capturing wetting states in nanopatterned silicon |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
8 |
Issue |
1 |
Pages |
885-893 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Spectacular progress in developing advanced Si circuits with reduced size, along the track of Moore's law, has been relying on necessary developments in wet cleaning of nanopatterned Si wafers to provide contaminant free surfaces. The most efficient cleaning is achieved when complete wetting can be realized. In this work, ordered arrays of silicon nanopillars on a hitherto unexplored small scale have been used to study the wetting behavior on nanomodulated surfaces in a substantial range of surface treatments and geometrical parameters. With the use of optical reflectance measurements, the nanoscale water imbibition depths have been measured and the transition to the superhydrophobic Cassie-Baxter state has been accurately determined. For pillars of high aspect ratio (about 15), the transition occurs even when the surface is grafted with a hydrophilic functional group. We have found a striking consistent deviation between the contact angle measurements and the straightforward application of the classical wetting models. Molecular dynamics simulations show that these deviations can be attributed to the long overlooked atomic-scale surface perturbations that are introduced during the nanofabrication process. When the transition condition is approached, transient states of partial imbibition that characterize intermediate states between the Wenzel and Cassie-Baxter states are revealed in our experiments. |
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Wos |
000330542900092 |
Publication Date |
2013-12-31 |
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Abbreviated Series Title |
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ISSN |
1936-0851;1936-086X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.942 |
Times cited |
39 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 13.942; 2014 IF: 12.881 |
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Call Number |
UA @ lucian @ c:irua:114871 |
Serial |
276 |
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Author |
Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
4 |
Issue |
11 |
Pages |
6665-6672 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects. |
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Wos |
000284438000043 |
Publication Date |
2010-10-12 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1936-0851;1936-086X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.942 |
Times cited |
129 |
Open Access |
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Notes |
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Approved |
Most recent IF: 13.942; 2010 IF: 9.865 |
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Call Number |
UA @ lucian @ c:irua:84759 |
Serial |
294 |
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Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
133 |
Issue |
43 |
Pages |
17225-17231 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process. |
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Place of Publication |
Washington, D.C. |
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Wos |
000297380900026 |
Publication Date |
2011-10-06 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0002-7863;1520-5126; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
116 |
Open Access |
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Notes |
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Approved |
Most recent IF: 13.858; 2011 IF: 9.907 |
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Call Number |
UA @ lucian @ c:irua:92043 |
Serial |
309 |
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Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
134 |
Issue |
2 |
Pages |
1256-1260 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level. |
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Place of Publication |
Washington, D.C. |
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Language |
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Wos |
000301084300086 |
Publication Date |
2011-11-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0002-7863;1520-5126; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
56 |
Open Access |
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Notes |
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Approved |
Most recent IF: 13.858; 2012 IF: 10.677 |
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Call Number |
UA @ lucian @ c:irua:97163 |
Serial |
1673 |
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Author |
Vanraes, P.; Bogaerts, A. |
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Title |
Plasma physics of liquids—A focused review |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Applied physics reviews |
Abbreviated Journal |
Appl Phys Rev |
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Volume |
5 |
Issue |
3 |
Pages |
031103 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The interaction of plasma with liquids has led to various established industrial implementations as well as promising applications, including high-voltage switching, chemical analysis, nanomaterial synthesis, and plasma medicine. Along with these numerous accomplishments, the physics of plasma in liquid or in contact with a liquid surface has emerged as a bipartite research field, for which we introduce here the term “plasma physics of liquids.” Despite the intensive research
investments during the recent decennia, this field is plagued by some controversies and gaps in knowledge, which might restrict further progress. The main difficulties in understanding revolve around the basic mechanisms of plasma initiation in the liquid phase and the electrical interactions at a plasma-liquid interface, which require an interdisciplinary approach. This review aims to provide the wide applied physics community with a general overview of the field, as well as the opportunities for interdisciplinary research on topics, such as nanobubbles and the floating water bridge, and involving the research domains of amorphous semiconductors, solid state physics, thermodynamics, material science, analytical chemistry, electrochemistry, and molecular dynamics simulations. In addition, we provoke awareness of experts in the field on yet underappreciated question marks. Accordingly, a strategy for future experimental and simulation work is proposed. |
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Wos |
000446117000003 |
Publication Date |
2018-07-25 |
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Abbreviated Series Title |
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Edition |
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ISSN |
1931-9401 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.667 |
Times cited |
33 |
Open Access |
OpenAccess |
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Notes |
P. Vanraes acknowledges funding by a University of Antwerp BOF grant. The authors express their gratitude to Professor Dr. Peter Bruggeman (University of Minnesota, USA) for very useful comments on a draft of Sec. III C. P. Vanraes is very grateful to Professor Dr. Lars Pettersson (Stockholm University, Sweden) for the interesting discussions on the microscopic structure of water, to Dr. Xiaolong Deng (National University of Defense Technology, China) for his help with the figures, to Dr. Anton Nikiforov (Ghent University, Belgium) for the help with retrieving the relevant chapter of Ref. 319, and to Dr. Tatiana Nikitenko (Vitebst State Masherov University, Belarus), Katja Nygard (Netherlands), Iryna Kuchakova (Ghent University, Belgium), and Mindaugas Kersys (Lithuania) for their tremendous help with the translation of the corresponding chapter. |
Approved |
Most recent IF: 13.667 |
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Call Number |
PLASMANT @ plasmant @c:irua:152823 |
Serial |
5001 |
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Author |
Vanraes, P.; Parayil Venugopalan, S.; Bogaerts, A. |
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Title |
Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2etching by fluorocarbon-based plasmas |
Type |
A1 Journal Article |
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Year |
2021 |
Publication |
Applied Physics Reviews |
Abbreviated Journal |
Appl Phys Rev |
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Volume |
8 |
Issue |
4 |
Pages |
041305 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
The physics and chemistry of plasma–surface interaction is a broad domain relevant to various applications and several natural processes, including plasma etching for microelectronics fabrication, plasma deposition, surface functionalization, nanomaterial synthesis, fusion reactors, and some astrophysical and meteorological phenomena. Due to their complex nature, each of these processes is generally investigated in separate subdomains, which are considered to have their own theoretical, modeling, and experimental challenges. In this review, however, we want to emphasize the overarching nature of plasma–surface interaction physics and chemistry, by focusing on the general strategy for its computational simulation. In the first half of the review, we provide a menu card with standard and less standardized computational methods to be used for the multiscale modeling of the underlying processes. In the second half, we illustrate the benefits and potential of the multiscale modeling strategy with a case study of Si and SiO2 etching by fluorocarbon plasmas and identify the gaps in knowledge still present on this intensely investigated plasma–material combination, both on a qualitative and quantitative level. Remarkably, the dominant etching mechanisms remain the least understood. The resulting new insights are of general relevance, for all plasmas and materials, including their various applications. We therefore hope to motivate computational and experimental scientists and engineers to collaborate more intensely on filling the existing gaps in knowledge. In this way, we expect that research will overcome a bottleneck stage in the development and optimization of multiscale models, and thus the fundamental understanding of plasma–surface interaction. |
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Wos |
000754799700001 |
Publication Date |
2021-10-07 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
1931-9401 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.667 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Asml; P. Vanraes acknowledges funding by ASML for the project “Computational simulation of plasma etching of trench structures.” P. Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code, and Karel Venken for his technical help with the server maintenance and use. P. Vanraes and A. Bogaerts want to express their gratitude to Mark J. Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes and for the interesting exchange of views. S. P. Venugopalan wishes to thank Sander Wuister, Coen Verschuren, Michael Kubis, Mohammad Kamali, |
Approved |
Most recent IF: 13.667 |
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Call Number |
PLASMANT @ plasmant @c:irua:183287 |
Serial |
6814 |
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Author |
Loenders, B.; Michiels, R.; Bogaerts, A. |
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Title |
Is a catalyst always beneficial in plasma catalysis? Insights from the many physical and chemical interactions |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Journal of Energy Chemistry |
Abbreviated Journal |
Journal of Energy Chemistry |
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Volume |
85 |
Issue |
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Pages |
501-533 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma-catalytic dry reforming of CH4 (DRM) is promising to convert the greenhouse gasses CH4 and CO2 into value-added chemicals, thus simultaneously providing an alternative to fossil resources as feedstock for the chemical industry. However, while many experiments have been dedicated to plasma-catalytic DRM, there is no consensus yet in literature on the optimal choice of catalyst for targeted products, because the underlying mechanisms are far from understood. Indeed, plasma catalysis is very complex, as it encompasses various chemical and physical interactions between plasma and catalyst, which depend on many parameters. This complexity hampers the comparison of experimental results from different studies, which, in our opinion, is an important bottleneck in the further development of this promising research field. Hence, in this perspective paper, we describe the important physical and chemical effects that should be accounted for when designing plasma-catalytic experiments in general, highlighting the need for standardized experimental setups, as well as careful documentation of packing properties and reaction conditions, to further advance this research field. On the other hand, many parameters also create many windows of opportunity for further optimizing plasma-catalytic systems. Finally, various experiments also reveal the lack of improvement in plasma catalysis compared to plasma-only, specifically for DRM, but the underlying mechanisms are unclear. Therefore, we present our newly developed coupled plasma-surface kinetics model for DRM, to provide more insight in the underlying reasons. Our model illustrates that transition metal catalysts can adversely affect plasmacatalytic DRM, if radicals dominate the plasma-catalyst interactions. Thus, we demonstrate that a good understanding of the plasma-catalyst interactions is crucial to avoiding conditions at which these interactions negatively affect the results, and we provide some recommendations for improvement. For instance, we believe that plasma-catalytic DRM may benefit more from higher reaction temperatures, at which vibrational excitation can enhance the surface reactions. |
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Wos |
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Publication Date |
2023-06-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2095-4956 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
13.1 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
This research was supported by the FWO-SBO project PlasMa- CatDESIGN (FWO grant ID S001619N), the FWO fellowship of R. Michiels (FWO grant ID 1114921N), and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project). The 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. |
Approved |
Most recent IF: 13.1; 2023 IF: 2.594 |
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Call Number |
PLASMANT @ plasmant @c:irua:198159 |
Serial |
8806 |
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Author |
Wanten, B.; Vertongen, R.; De Meyer, R.; Bogaerts, A. |
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Title |
Plasma-based CO2 conversion: How to correctly analyze the performance? |
Type |
A1 journal article |
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Year |
2023 |
Publication |
Journal of Energy Chemistry |
Abbreviated Journal |
Journal of Energy Chemistry |
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Volume |
86 |
Issue |
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Pages |
180-196 |
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Keywords |
A1 journal article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Wos |
001070885000001 |
Publication Date |
2023-07-22 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2095-4956 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.1 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 110221N), 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 Methusalem funding of the University of Antwerp. We acknowledge the icons from the graphical abstract made by dDara, geotatah, Spashicons and Freepik on www.flaticon.com. We also thank Stein Maerivoet, Joachim Slaets, Elizabeth Mercer, Colín Ó’Modráin, Joran Van Turnhout, Pepijn Heirman, dr. Yury Gorbanev, dr. Fanny Girard-Sahun and dr. Sean Kelly for the interesting discussions and feedback. |
Approved |
Most recent IF: 13.1; 2023 IF: 2.594 |
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Call Number |
PLASMANT @ plasmant @c:irua:198709 |
Serial |
8816 |
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Author |
Salden, A.; Budde, M.; Garcia-Soto, C.A.; Biondo, O.; Barauna, J.; Faedda, M.; Musig, B.; Fromentin, C.; Nguyen-Quang, M.; Philpott, H.; Hasrack, G.; Aceto, D.; Cai, Y.; Jury, F.A.; Bogaerts, A.; Da Costa, P.; Engeln, R.; Galvez, M.E.; Gans, T.; Garcia, T.; Guerra, V.; Henriques, C.; Motak, M.; Navarro, M.V.; Parvulescu, V.I.; Van Rooij, G.; Samojeden, B.; Sobota, A.; Tosi, P.; Tu, X.; Guaitella, O. |
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Title |
Meta-analysis of CO₂ conversion, energy efficiency, and other performance data of plasma-catalysis reactors with the open access PIONEER database |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of energy chemistry |
Abbreviated Journal |
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Volume |
86 |
Issue |
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Pages |
318-342 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This paper brings the comparison of performances of CO2 conversion by plasma and plasma-assisted catalysis based on the data collected from literature in this field, organised in an open access online data-base. This tool is open to all users to carry out their own analyses, but also to contributors who wish to add their data to the database in order to improve the relevance of the comparisons made, and ultimately to improve the efficiency of CO2 conversion by plasma-catalysis. The creation of this database and data-base user interface is motivated by the fact that plasma-catalysis is a fast-growing field for all CO2 con-version processes, be it methanation, dry reforming of methane, methanolisation, or others. As a result of this rapid increase, there is a need for a set of standard procedures to rigorously compare performances of different systems. However, this is currently not possible because the fundamental mechanisms of plasma-catalysis are still too poorly understood to define these standard procedures. Fortunately how-ever, the accumulated data within the CO2 plasma-catalysis community has become large enough to war-rant so-called “big data” studies more familiar in the fields of medicine and the social sciences. To enable comparisons between multiple data sets and make future research more effective, this work proposes the first database on CO2 conversion performances by plasma-catalysis open to the whole community. This database has been initiated in the framework of a H2020 European project and is called the “PIONEER DataBase”. The database gathers a large amount of CO2 conversion performance data such as conversion rate, energy efficiency, and selectivity for numerous plasma sources coupled with or without a catalyst. Each data set is associated with metadata describing the gas mixture, the plasma source, the nature of the catalyst, and the form of coupling with the plasma. Beyond the database itself, a data extraction tool with direct visualisation features or advanced filtering functionalities has been developed and is available online to the public. The simple and fast visualisation of the state of the art puts new results into context, identifies literal gaps in data, and consequently points towards promising research routes. More advanced data extraction illustrates the impact that the database can have in the understanding of plasma-catalyst coupling. Lessons learned from the review of a large amount of literature during the setup of the database lead to best practice advice to increase comparability between future CO2 plasma-catalytic studies. Finally, the community is strongly encouraged to contribute to the database not only to increase the visibility of their data but also the relevance of the comparisons allowed by this tool. (c) 2023 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. This is an open access article under the CC BY license (http://creati- vecommons.org/licenses/by/4.0/). |
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Wos |
001083545900001 |
Publication Date |
2023-08-10 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2095-4956 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.1 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 13.1; 2023 IF: 2.594 |
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Call Number |
UA @ admin @ c:irua:200416 |
Serial |
9056 |
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Author |
Cai, Y.; Mei, D.; Chen, Y.; Bogaerts, A.; Tu, X. |
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Title |
Machine learning-driven optimization of plasma-catalytic dry reforming of methane |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Journal of Energy Chemistry |
Abbreviated Journal |
Journal of Energy Chemistry |
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Volume |
96 |
Issue |
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Pages |
153-163 |
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Keywords |
A1 Journal Article; Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
This study investigates the dry reformation of methane (DRM) over Ni/Al2O3 catalysts in a dielectric barrier discharge (DBD) non-thermal plasma reactor. A novel hybrid machine learning (ML) model is developed to optimize the plasma-catalytic DRM reaction with limited experimental data. To address the non-linear and complex nature of the plasma-catalytic DRM process, the hybrid ML model integrates three well-established algorithms: regression trees, support vector regression, and artificial neural networks. A genetic algorithm (GA) is then used to optimize the hyperparameters of each algorithm within the hybrid ML model. The ML model achieved excellent agreement with the experimental data, demonstrating its efficacy in accurately predicting and optimizing the DRM process. The model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM performance. We found that the optimal discharge power (20 W), CO2/CH4 molar ratio (1.5), and Ni loading (7.8 wt%) resulted in the maximum energy yield at a total flow rate of 51 mL/min. Furthermore, we investigated the relative significance of each operating parameter on the performance of the plasmacatalytic DRM process. The results show that the total flow rate had the greatest influence on the conversion, with a significance exceeding 35% for each output, while the Ni loading had the least impact on the overall reaction performance. This hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets, enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes. |
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Publication Date |
2024-04-25 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2095-4956 |
ISBN |
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Additional Links |
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Impact Factor |
13.1 |
Times cited |
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Open Access |
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Notes |
This project received funding from the European Union’s Hori- zon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 813393. |
Approved |
Most recent IF: 13.1; 2024 IF: 2.594 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9124 |
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Author |
Mehta, P.; Barboun, P.M.; Engelmann, Y.; Go, D.B.; Bogaerts, A.; Schneider, W.F.; Hicks, J.C. |
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Title |
Plasma-Catalytic Ammonia Synthesis beyond the Equilibrium Limit |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
10 |
Issue |
12 |
Pages |
6726-6734 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We explore the consequences of nonthermal plasma-activation on product yields in catalytic ammonia synthesis, a reaction that is equilibrium-limited at elevated temperatures. We employ a minimal microkinetic model that incorporates the influence of plasma-activation on N2 dissociation rates to predict NH3 yields into and across the equilibrium-limited regime. NH3 yields are predicted to exceed bulk thermodynamic equilibrium limits on materials that are thermal-rate-limited by N2 dissociation. In all cases, yields revert to bulk equilibrium at temperatures at which thermal reaction rates exceed plasma-activated ones. Beyond-equilibrium NH3 yields are observed in a packed bed dielectric barrier discharge reactor and exhibit sensitivity to catalytic material choice in a way consistent with model predictions. The approach and results highlight the opportunity to exploit synergies between nonthermal plasmas and catalysts to affect transformations at conditions inaccessible through thermal routes. |
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Wos |
000543663800015 |
Publication Date |
2020-06-19 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.9 |
Times cited |
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Open Access |
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Notes |
University of Notre Dame; Basic Energy Sciences, DE-SC-0016543 ; Air Force Office of Scientific Research, FA9550-18-1- 0157 ; This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Sustainable Ammonia Synthesis Program, under Award DE-SC-0016543 and by the U.S. Air Force Office of Scientific Research, under Award FA9550-18-1-0157. P.M. acknowledges support through the Eilers Graduate Fellowship for Energy Related Research from the University of Notre Dame. Computational resources were provided by the Notre Dame Center for Research Computing. We thank the Notre Dame Energy Materials Characterization Facility and the Notre Dame Integrated Imaging Facility for the use of the X-ray diffractometer and the transmission electron microscope, respectively. |
Approved |
Most recent IF: 12.9; 2020 IF: 10.614 |
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Call Number |
PLASMANT @ plasmant @c:irua:170713 |
Serial |
6405 |
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Author |
Nematollahi, P.; Barbiellini, B.; Bansil, A.; Lamoen, D.; Qingying, J.; Mukerjee, S.; Neyts, E.C. |
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Title |
Identification of a Robust and Durable FeN4CxCatalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
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Issue |
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Pages |
7541-7549 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Although recent studies have advanced the understanding of pyrolyzed
Fe−N−C materials as oxygen reduction reaction (ORR) catalysts, the atomic and
electronic structures of the active sites and their detailed reaction mechanisms still remain unknown. Here, based on first-principles density functional theory (DFT) computations, we discuss the electronic structures of three FeN4 catalytic centers with different local topologies of the surrounding C atoms with a focus on unraveling the mechanism of their ORR activity in acidic electrolytes. Our study brings back a forgotten, synthesized pyridinic Fe−N coordinate to the community’s attention, demonstrating that this catalyst can exhibit excellent activity for promoting direct four-electron ORR through the addition of a fifth ligand such as −NH2, −OH, and −SO4. We also identify sites with good stability properties through the combined use of our DFT calculations and Mössbauer spectroscopy data. |
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Wos |
000823193100001 |
Publication Date |
2022-06-10 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS full record; WoS citing articles |
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Impact Factor |
12.9 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Basic Energy Sciences, DE-FG02-07ER46352 ; Fonds Wetenschappelijk Onderzoek, 1261721N ; Opetus- ja Kulttuuriministeri?; Department of Energy, DE-EE0008416 ; |
Approved |
Most recent IF: 12.9 |
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Call Number |
EMAT @ emat @c:irua:189000 |
Serial |
7073 |
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Author |
Cui, Z.; Meng, S.; Yi, Y.; Jafarzadeh, A.; Li, S.; Neyts, E.C.; Hao, Y.; Li, L.; Zhang, X.; Wang, X.; Bogaerts, A. |
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Title |
Plasma-catalytic methanol synthesis from CO₂ hydrogenation over a supported Cu cluster catalyst : insights into the reaction mechanism |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
12 |
Issue |
2 |
Pages |
1326-1337 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma-catalytic CO, hydrogenation for methanol production is gaining increasing interest, but our understanding of its reaction mechanism remains primitive. We present a combined experimental/computational study on plasma-catalytic CO, hydrogenation to CH3OH over a size-selected Cu/gamma-Al2O3 catalyst. Our experiments demonstrate a synergistic effect between the Cu/gamma-Al2O3 catalyst and the CO2/H-2 plasma, achieving a CO2 conversion of 10% at 4 wt % Cu loading and a CH3OH selectivity near 50% further rising to 65% with H2O addition (for a H2O/CO2 ratio of 1). Furthermore, the energy consumption for CH3OH production was more than 20 times lower than with plasma only. We carried out density functional theory calculations over a Cu-13/gamma-Al2O3 model, which reveal that the interfacial sites of the Cu-13 cluster and gamma-Al2O3 support show a bifunctional effect: they not only activate the CO2 molecules but also strongly adsorb key intermediates to promote their hydrogenation further. Reactive plasma species can regulate the catalyst surface reactions via the Eley-Rideal (E-R) mechanism, which accelerates the hydrogenation process and promotes the generation of the key intermediates. H2O can promote the CH3OH desorption by competitive adsorption over the Cu-13/gamma-Al2O3 surface. This study provides new insights into CO2 hydrogenation through plasma catalysis, and it provides inspiration for the conversion of some other small molecules (CH4, N-2, CO, etc.) by plasma catalysis using supported-metal clusters. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000742735600001 |
Publication Date |
2022-01-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2155-5435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.9 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 12.9 |
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| |
Call Number |
UA @ admin @ c:irua:186416 |
Serial |
7192 |
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| Permanent link to this record |
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Author |
Villarreal, R.; Lin, P.-C.; Faraji, F.; Hassani, N.; Bana, H.; Zarkua, Z.; Nair, M.N.; Tsai, H.-C.; Auge, M.; Junge, F.; Hofsaess, H.C.; De Gendt, S.; De Feyter, S.; Brems, S.; Ahlgren, E.H.; Neyts, E.C.; Covaci, L.; Peeters, F.M.; Neek-Amal, M.; Pereira, L.M.C. |
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Title |
Breakdown of universal scaling for nanometer-sized bubbles in graphene |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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| |
Volume |
21 |
Issue |
19 |
Pages |
8103-8110 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000709549100026 |
Publication Date |
2021-09-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
|
| |
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.712 |
Times cited |
24 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 12.712 |
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| |
Call Number |
UA @ admin @ c:irua:184137 |
Serial |
6857 |
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| Permanent link to this record |
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Author |
Chernozem, R., V; Romanyuk, K.N.; Grubova, I.; Chernozem, P., V.; Surmeneva, M.A.; Mukhortova, Y.R.; Wilhelm, M.; Ludwig, T.; Mathur, S.; Kholkin, A.L.; Neyts, E.; Parakhonskiy, B.; Skirtach, A.G.; Surmenev, R.A. |
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Title |
Enhanced piezoresponse and surface electric potential of hybrid biodegradable polyhydroxybutyrate scaffolds functionalized with reduced graphene oxide for tissue engineering |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nano Energy |
Abbreviated Journal |
Nano Energy |
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| |
Volume |
89 |
Issue |
B |
Pages |
106473 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Piezoelectricity is considered to be one of the key functionalities in biomaterials to boost bone tissue regeneration, however, integrating biocompatibility, biodegradability and 3D structure with pronounced piezoresponse remains a material challenge. Herein, novel hybrid biocompatible 3D scaffolds based on biodegradable poly(3-hydroxybutyrate) (PHB) and reduced graphene oxide (rGO) flakes have been developed. Nanoscale insights revealed a more homogenous distribution and superior surface potential values of PHB fibers (33 +/- 29 mV) with increasing rGO content up to 1.0 wt% (314 +/- 31 mV). The maximum effective piezoresponse was detected at 0.7 wt% rGO content, demonstrating 2.5 and 1.7 times higher out-of-plane and in-plane values, respectively, than that for pure PHB fibers. The rGO addition led to enhanced zigzag chain formation between paired lamellae in PHB fibers. In contrast, a further increase in rGO content reduced the alpha-crystal size and prevented zigzag chain conformation. A corresponding model explaining structural and molecular changes caused by rGO addition in electrospun PHB fibers is proposed. In addition, finite element analysis revealed a negligible vertical piezoresponse compared to lateral piezoresponse in uniaxially oriented PHB fibers based on alpha-phase (P2(1)2(1)2(1) space group). Thus, the present study demonstrates promising results for the development of biodegradable hybrid 3D scaffolds with an enhanced piezoresponse for various tissue engineering applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000703592700002 |
Publication Date |
2021-08-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
2211-2855 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.343 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 12.343 |
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| |
Call Number |
UA @ admin @ c:irua:182579 |
Serial |
7914 |
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| Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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Title |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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| |
Volume |
6 |
Issue |
6 |
Pages |
10306 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. |
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Address |
PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000367584500001 |
Publication Date |
2015-12-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.124 |
Times cited |
37 |
Open Access |
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Notes |
The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 12.124; 2015 IF: 11.470 |
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| |
Call Number |
c:irua:129975 |
Serial |
3990 |
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| Permanent link to this record |
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Author |
Armelao, L.; Bertagnolli, H.; Bleiner, D.; Groenewolt, M.; Gross, S.; Krishnan, V.; Sada, C.; Schubert, U.; Tondello, E.; Zattin, A. |
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Title |
Highly dispersed mixed zirconia and hafnia nanoparticles in a silica matrix: First example of a ZrO2-HfO2-SiO2 ternary oxide system |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
ZrO2 and HfO2 nanoparticles are homogeneously dispersed in SiO2 matrices (supported film and bulk powders) by copolymerization of two oxozirconium and oxohafnium clusters (M4O(2)(OMc)(12), M= Zr, Hf; OMc = OC(O)-C(CH3)=CH2) with (methacryloxypropyl)trimethoxysilane (MAPTMS, (CH2=C(CH3)C(O)O)-(CH2)(3)Si(OCH3)(3)). After calcination (at a temperature >= 800 degrees C), a silica matrix with homogeneously distributed MO2 nanocrystallites is obtained. This route yields a spatially homogeneous dispersion of the metal precursors inside the silica matrix, which is maintained during calcination. The composition of the films and the powders is studied before and after calcination by using Fourier transform infrared (FTIR) analysis, X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and laser ablation inductively coupled plasma mass spectrometry (LA-ICPMS). The local environment of the metal atoms in one of the calcined samples is investigated by using X-ray Absorption Fine Structure (XAFS) spectroscopy. Through X-ray diffraction (XRD) the crystallization of Hf and Zr oxides is seen at temperatures higher than those expected for the pure oxides, and transmission electron microscopy (TEM) shows the presence of well-distributed and isolated crystalline oxide nanoparticles (540 nm). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000248062100011 |
Publication Date |
2007-05-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1616-301x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
34 |
Open Access |
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Notes |
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Approved |
Most recent IF: 12.124; 2007 IF: 7.496 |
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Call Number |
UA @ lucian @ c:irua:95083 |
Serial |
4521 |
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| Permanent link to this record |
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Author |
De Backer, J.; Lin, A.; Berghe, W.V.; Bogaerts, A.; Hoogewijs, D. |
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Title |
Cytoglobin inhibits non-thermal plasma-induced apoptosis in melanoma cells through regulation of the NRF2-mediated antioxidant response |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Redox Biology |
Abbreviated Journal |
Redox Biol |
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Volume |
55 |
Issue |
|
Pages |
102399 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Proteinscience, proteomics and epigenetic signaling (PPES) |
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Abstract |
Melanoma arises from pigment-producing cells called melanocytes located in the basal layers of the epidermis of the skin. Cytoglobin (CYGB) is a ubiquitously expressed hexacoordinated globin that is highly enriched in melanocytes and frequently downregulated during melanomagenesis. Previously, we showed that non-thermal plasma (NTP)-produced reactive oxygen and nitrogen species (RONS) lead to the formation of an intra molecular disulfide bridge that would allow CYGB to function as a redox-sensitive protein. Here, we investigate the cytotoxic effect of indirect NTP treatment in two melanoma cell lines with divergent endogenous CYGB expression levels, and we explore the role of CYGB in determining treatment outcome. Our findings are consistent with previous studies supporting that NTP cytotoxicity is mediated through the production of RONS and leads to apoptotic cell death in melanoma cells. Furthermore, we show that NTP-treated solutions elicit an antioxidant response through the activation of nuclear factor erythroid 2–related factor 2 (NRF2). The knock down and overexpression of CYGB respectively sensitizes and protects melanoma cells from RONS-induced apoptotic cell death. The presence of CYGB enhances heme-oxygenase 1 (HO-1) and NRF2 protein expression levels, whereas the absence impairs their expression. Moreover, analysis of the CYGB-dependent transcriptome demonstrates the tumor suppressor long non-coding RNA maternally expressed 3 (MEG3) as a hitherto unde scribed link between CYGB and NRF2. Thus, the presence of CYGB, at least in melanoma cells, seems to play a central role in determining the therapeutic outcome of RONS-inducing anticancer therapies, like NTP-treated solutions, possessing both tumor-suppressive and oncogenic features. Hence, CYGB expression could be of in terest either as a biomarker or as a candidate for future targeted therapies in melanoma. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000844595100002 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2213-2317 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
This work was funded in part by the Research Foundation – Flanders (FWO) and the Flemish Government. The FWO fellowships and grants that funded this work include: 12S9221 N (Abraham Lin) and G044420 N (Abraham Lin and Annemie Bogaerts). Joey De Backer acknowledges a visiting fellowship from the University of Fribourg. David Hoogewijs acknowledges support by the Swiss National Science Foundation (grants 31003A173000 and 310030207460). |
Approved |
Most recent IF: 11.4 |
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Call Number |
PLASMANT @ plasmant @c:irua:190635 |
Serial |
7101 |
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| Permanent link to this record |
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Author |
Oliveira, M.C.; Verswyvel, H.; Smits, E.; Cordeiro, R.M.; Bogaerts, A.; Lin, A. |
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Title |
The pro- and anti-tumoral properties of gap junctions in cancer and their role in therapeutic strategies |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Redox Biology |
Abbreviated Journal |
Redox Biol |
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Volume |
57 |
Issue |
|
Pages |
102503 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) |
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Abstract |
Gap junctions (GJs), essential structures for cell-cell communication, are made of two hemichannels (commonly called connexons), one on each adjacent cell. Found in almost all cells, GJs play a pivotal role in many physiological and cellular processes, and have even been linked to the progression of diseases, such as cancer. Modulation of GJs is under investigation as a therapeutic strategy to kill tumor cells. Furthermore, GJs have also been studied for their key role in activating anti-cancer immunity and propagating radiation- and oxidative stress-induced cell death to neighboring cells, a process known as the bystander effect. While, gap junction (GJ)based therapeutic strategies are being developed, one major challenge has been the paradoxical role of GJs in both tumor progression and suppression, based on GJ composition, cancer factors, and tumoral context. Therefore, understanding the mechanisms of action, regulation, and the dual characteristics of GJs in cancer is critical for developing effective therapeutics. In this review, we provide an overview of the current under standing of GJs structure, function, and paradoxical pro- and anti-tumoral role in cancer. We also discuss the treatment strategies to target these GJs properties for anti-cancer responses, via modulation of GJ function. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000871090800004 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2213-2317 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
11.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
We thank Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted, and the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp, for providing the computational resources needed for running the simulations. This work was also funded in part by the funded by the Research Foundation – Flanders (FWO) and the Flemish Government. The FWO fellowships and grants that funded this work include: 12S9221N (Abraham Lin), G044420N (Abraham Lin and Annemie Bogaerts), and 1S67621N (Hanne Verswyvel). Figs. 1, 4 and 5 were created in BioRender.com. |
Approved |
Most recent IF: 11.4 |
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Call Number |
PLASMANT @ plasmant @c:irua:191362 |
Serial |
7112 |
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| Permanent link to this record |
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Author |
Heirman, P.; Verswyvel, H.; Bauwens, M.; Yusupov, M.; De Waele, J.; Lin, A.; Smits, E.; Bogaerts, A. |
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Title |
Effect of plasma-induced oxidation on NK cell immune checkpoint ligands: A computational-experimental approach |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Redox Biology |
Abbreviated Journal |
Redox Biology |
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Volume |
77 |
Issue |
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Pages |
103381 |
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Keywords |
A1 Journal Article; Non-thermal plasma Natural killer cells Immune checkpoints Cancer immunotherapy Umbrella sampling Oxidative stress; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Non-thermal plasma (NTP) shows promise as a potent anti-cancer therapy with both cytotoxic and immunomodulatory effects. In this study, we investigate the chemical and biological effects of NTP-induced oxidation on several key, determinant immune checkpoints of natural killer (NK) cell function. We used molecular dynamics (MD) and umbrella sampling simulations to investigate the effect of NTP-induced oxidative changes on the MHCI complexes HLA-Cw4 and HLA-E. Our simulations indicate that these chemical alterations do not significantly affect the binding affinity of these markers to their corresponding NK cell receptor, which is supported with
experimental read-outs of ligand expression on human head and neck squamous cell carcinoma cells after NTP application. Broadening our scope to other key ligands for NK cell reactivity, we demonstrate rapid reduction in CD155 and CD112, target ligands of the inhibitory TIGIT axis, and in immune checkpoint CD73 immediately after treatment. Besides these transient chemical alterations, the reactive species in NTP cause a cascade of downstream cellular reactions. This is underlined by the upregulation of the stress proteins MICA/B, potent ligands for NK cell activation, 24 h post treatment. Taken together, this work corroborates the immunomodulatory potential of NTP, and sheds light on the interaction mechanisms between NTP and cancer cells. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-10-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2213-2317 |
ISBN |
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Additional Links |
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Impact Factor |
11.4 |
Times cited |
|
Open Access |
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Notes |
This research was funded by the Impuls project of the University of Antwerp, grant number 46381. We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 1100421N (Pepijn Heirman), 1S67621N (Hanne Verswyvel), G044420N (Abraham Lin) and G033020N (Pepijn Heirman, Annemie Bogaerts)). M.Y. ac knowledges the Agency for Innovative Development of the Republic of Uzbekistan, grant number AL-4821012320. The computational sources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish percomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. This article is based upon work from COST Action CA20114 PlasTHER “Therapeutical Applications of Cold Plasmas”, supported by COST (European Cooperation in Science and Technology). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. Finally, we thank Robin De Meyer, Rani Vertongen and Louize Brants for their valuable input. |
Approved |
Most recent IF: 11.4; 2024 IF: 6.337 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9331 |
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| Permanent link to this record |
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Author |
Wang, Z.; Zhang, Y.; Neyts, E.C.; Cao, X.; Zhang, X.; Jang, B.W.-L.; Liu, C.-jun |
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Title |
Catalyst preparation with plasmas : how does it work? |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
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| |
Volume |
8 |
Issue |
3 |
Pages |
2093-2110 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Catalyst preparation with plasmas is increasingly attracting interest. A plasma is a partially ionized gas, consisting of electrons, ions, molecules, radicals, photons, and excited species, which are all active species for catalyst preparation and treatment. Under the influence of plasma, nucleation and crystal growth in catalyst preparation can be very different from those in the conventional thermal approach. Some thermodynamically unfavorable reactions can easily take place with plasmas. Compounds such as sulfides, nitrides, and phosphides that are produced under harsh conditions can be synthesized by plasma under mild conditions. Plasmas can produce catalysts with smaller particle sizes and controllable structure. Plasma is also a facile tool for reduction, oxidation, doping, etching, coating, alloy formation, surface treatment, and surface cleaning in a simple and direct way. A rapid and convenient plasma template removal has thus been established for zeolite synthesis. It can operate at room temperature and allows the catalyst preparation on temperature-sensitive supporting materials. Plasma is typically effective for the production of various catalysts on metallic substrates. In addition, plasma-prepared transition-metal catalysts show enhanced low-temperature activity with improved stability. This provides a useful model catalyst for further improvement of industrial catalysts. In this review, we aim to summarize the recent advances in catalyst preparation with plasmas. The present understanding of plasma-based catalyst preparation is discussed. The challenges and future development are addressed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Amer chemical soc |
Place of Publication |
Washington |
Editor |
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Language |
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Wos |
000426804100055 |
Publication Date |
2018-01-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.614 |
Times cited |
81 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 10.614 |
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Call Number |
UA @ lucian @ c:irua:150880 |
Serial |
4963 |
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Author |
Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A. |
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Title |
Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H2at Reduced Temperature |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
11 |
Issue |
3 |
Pages |
1765-1773 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Industrial production of HCN from NH3 and CH4 not only uses precious Pt or Pt−Rh catalysts but also requires extremely high temperatures (∼1600 K). From an energetic, operational, and safety perspective, a drastic decrease in temperature is highly desirable. Here, we report ammonia reforming of methane for the production of HCN and H2 at 673 K by the combination of CH4/NH3 plasma and a supported Cu/silicalite-1 catalyst. 30% CH4 conversion has been achieved with 79% HCN selectivity. Catalyst characterization and plasma diagnostics reveal that the excellent reaction performance is attributed to metallic Cu active sites. In addition, we propose a possible reaction pathway, viz. E-R reactions with N, NH, NH2, and CH radicals produced in the plasma, for the production of HCN, based on density functional theory calculations. Importantly, the Cu/silicalite-1 catalyst costs less than 5% of the commercial Pt mesh catalyst. |
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Wos |
000618540300057 |
Publication Date |
2021-02-05 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.614 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Universiteit Antwerpen, 32249 ; China Postdoctoral Science Foundation, 2015M580220 2016T90217 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; National Natural Science Foundation of China, 21503032 ; We acknowledge financial support from the National Natural Science Foundation of China [21503032], the China Postdoctoral Science Foundation [grant numbers 2015M580220 and 2016T90217, 2016], the PetroChina Innovation Foundation [2018D-5007-0501], and the TOP research project of the Research Fund of the University of Antwerp [grant ID 32249]. |
Approved |
Most recent IF: 10.614 |
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Call Number |
PLASMANT @ plasmant @c:irua:175880 |
Serial |
6675 |
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Author |
Osorio-Tejada, J.; van't Veer, K.; Long, N.V.D.; Tran, N.N.; Fulcheri, L.; Patil, B.S.; Bogaerts, A.; Hessel, V. |
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Title |
Sustainability analysis of methane-to-hydrogen-to-ammonia conversion by integration of high-temperature plasma and non-thermal plasma processes |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Energy Conversion And Management |
Abbreviated Journal |
Energ Convers Manage |
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Volume |
269 |
Issue |
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Pages |
116095 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The Covid era has made us aware of the need for resilient, self-sufficient, and local production. We are likely willing to pay an extra price for that quality. Ammonia (NH3) synthesis accounts for 2 % of global energy production and is an important point of attention for the development of green energy technologies. Therefore, we propose a thermally integrated process for H2 production and NH3 synthesis using plasma technology, and we evaluate its techno-economic performance and CO2 footprint by life cycle assessment (LCA). The key is to integrate energy-wise a high-temperature plasma (HTP) process, with a (low-temperature) non-thermal plasma (NTP) process and to envision their joint economic potential. This particularly means raising the temperature of the NTP process, which is typically below 100 ◦ C, taking advantage of the heat released from the HTP process. For that purpose, we proposed the integrated process and conducted chemical kinetics simulations in the NTP section to determine the thermodynamically feasible operating window of this novel combined plasma process. The results suggest that an NH3 yield of 2.2 mol% can be attained at 302 ◦ C at an energy yield of 1.1 g NH3/kWh. Cost calculations show that the economic performance is far from commercial, mainly because of the too low energy yield of the NTP process. However, when we base our costs on the best literature value and plausible future scenarios for the NTP energy yield, we reach a cost prediction below 452 $/tonne NH3, which is competitive with conventional small-scale Haber-Bosch NH3 synthesis for distributed production. In addition, we demonstrate that biogas can be used as feed, thus allowing the proposed integrated reactor concept to be part of a biogas-to-ammonia circular concept. Moreover, by LCA we demonstrate the environmental benefits of the proposed plant, which could cut by half the carbon emissions when supplied by photovoltaic electricity, and even invert the carbon balance when supplied by wind power due to the avoided emissions of the carbon black credits. |
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Wos |
000880662100007 |
Publication Date |
0000-00-00 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0196-8904 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
European Research Council; European Commission, 810182 ; The authors acknowledge support from the ERC Synergy Grant “Surface-COnfined fast modulated Plasma for process and Energy intensification” (SCOPE), from the European Commission, with Grant No. 810182. |
Approved |
Most recent IF: 10.4 |
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Call Number |
PLASMANT @ plasmant @c:irua:191785 |
Serial |
7103 |
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Author |
Manaigo, F.; Rouwenhorst, K.; Bogaerts, A.; Snyders, R. |
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Title |
Feasibility study of a small-scale fertilizer production facility based on plasma nitrogen fixation |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Energy Conversion and Management |
Abbreviated Journal |
Energy Conversion and Management |
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Volume |
302 |
Issue |
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Pages |
118124 |
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Keywords |
A1 Journal Article; Plasma-based nitrogen fixation Haber-Bosch Feasibility study Fertilizer production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Wos |
001171038200001 |
Publication Date |
2024-01-25 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0196-8904 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
10.4 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
This research is supported by the FNRS-FWO project ‘‘NITROPLASM’’, EOS O005118F. The authors thank Dr. L. Hollevoet (KU Leuven) for the draft reviewing and for providing additional information on the lean NO???? trap. |
Approved |
Most recent IF: 10.4; 2024 IF: 5.589 |
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Call Number |
PLASMANT @ plasmant @c:irua:204351 |
Serial |
8992 |
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Author |
Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E. |
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Title |
Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Nucleic acids research |
Abbreviated Journal |
Nucleic Acids Res |
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Volume |
47 |
Issue |
13 |
Pages |
7130-7142 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase. |
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Wos |
000490556600047 |
Publication Date |
2019-07-26 |
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ISSN |
0305-1048 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.162 |
Times cited |
1 |
Open Access |
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Notes |
European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments. |
Approved |
Most recent IF: 10.162 |
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Call Number |
PLASMANT @ plasmant @c:irua:162105 |
Serial |
5359 |
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| Permanent link to this record |
