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| Author | Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical | Type | A1 Journal article | ||
| Year | 1996 | Publication | Chemical physics letters | Abbreviated Journal  |
Chem Phys Lett |
| Volume | 252 | Issue | 5/6 | Pages | 398-404 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1996UJ45000017 | Publication Date | 2003-05-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 28 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12328 | Serial | 40 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.; Shibuta, Y.; Bogaerts, A. | ||||
| Title | Bond switching regimes in nickel and nickel-carbon nanoclusters | Type | A1 Journal article | ||
| Year | 2010 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 488 | Issue | 4/6 | Pages | 202-205 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000275751900020 | Publication Date | 2010-02-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 20 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2010 IF: 2.282 | |||
| Call Number | UA @ lucian @ c:irua:80998 | Serial | 248 | ||
| Permanent link to this record | |||||
| Author | Georgieva, V.; Todorov, I.T.; Bogaerts, A. | ||||
| Title | Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential | Type | A1 Journal article | ||
| Year | 2010 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 485 | Issue | 4/6 | Pages | 315-319 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000273782600010 | Publication Date | 2010-01-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 16 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2010 IF: 2.282 | |||
| Call Number | UA @ lucian @ c:irua:80023 | Serial | 2170 | ||
| Permanent link to this record | |||||
| Author | Shariat, M.; Shokri, B.; Neyts, E.C. | ||||
| Title | On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition | Type | A1 Journal article | ||
| Year | 2013 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 590 | Issue | Pages | 131-135 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000327721000024 | Publication Date | 2013-10-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2013 IF: 1.991 | |||
| Call Number | UA @ lucian @ c:irua:112775 | Serial | 2439 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 | Type | A1 Journal article | ||
| Year | 1992 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 193 | Issue | 4 | Pages | 243-250 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1992HZ32800007 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 42 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:4194 | Serial | 2455 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 | Type | A1 Journal article | ||
| Year | 1992 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 189 | Issue | 6 | Pages | 529-536 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1992HF18100008 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 50 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:4193 | Serial | 2685 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | The rotational partition function of the symmetric top and the effect of K doubling thereon | Type | A1 Journal article | ||
| Year | 1991 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 187 | Issue | Pages | 375-386 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1991GX46000006 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 6 | Open Access | |
| Notes | Approved | MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:713 | Serial | 2931 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J. | ||||
| Title | Structure and infrared spectroscopy of the C11 molecule | Type | A1 Journal article | ||
| Year | 1991 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 187 | Issue | Pages | 367-386 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1991GX46000005 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 42 | Open Access | |
| Notes | Approved | ||||
| Call Number | UA @ lucian @ c:irua:718 | Serial | 3281 | ||
| Permanent link to this record | |||||
| Author | Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | The structure, energetics, and harmonic vibrations of B3N | Type | A1 Journal article | ||
| Year | 1993 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 201 | Issue | Pages | 54-58 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1993KF37900010 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 20 | Open Access | |
| Notes | Approved | PHYSICS, APPLIED 28/145 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:6145 | Serial | 3302 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. | ||||
| Title | Structures and thermochemistry of B3N3 and B4N4 | Type | A1 Journal article | ||
| Year | 1995 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 232 | Issue | Pages | 289-294 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1995QC33700018 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 35 | Open Access | |
| Notes | Approved | PHYSICS, APPLIED 28/145 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:12278 | Serial | 3320 | ||
| Permanent link to this record | |||||
| Author | Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. | ||||
| Title | The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 687 | Issue | Pages | 188-193 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000412453700030 | Publication Date | 2017-09-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 2 | Open Access | Not_Open_Access: Available from 01.11.2019 |
| Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; | Approved | Most recent IF: 1.815 | ||
| Call Number | UA @ lucian @ c:irua:146646 | Serial | 4795 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. | ||||
| Title | Plasma Catalysis: Synergistic Effects at the Nanoscale | Type | A1 Journal article | ||
| Year | 2015 | Publication | Chemical reviews | Abbreviated Journal |
Chem Rev |
| Volume | 115 | Issue | 115 | Pages | 13408-13446 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application. | ||||
| Address | Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium | ||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | English | Wos | 000367563000006 | Publication Date | 2015-11-30 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2665 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 47.928 | Times cited | 204 | Open Access | |
| Notes | ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. | Approved | Most recent IF: 47.928; 2015 IF: 46.568 | ||
| Call Number | c:irua:130001 | Serial | 3993 | ||
| Permanent link to this record | |||||
| Author | Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A. | ||||
| Title | Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress | Type | A1 Journal article | ||
| Year | 2016 | Publication | Chemical science | Abbreviated Journal |
Chem Sci |
| Volume | 7 | Issue | 7 | Pages | 489-498 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000366826900058 | Publication Date | 2015-10-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-6520 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.668 | Times cited | 106 | Open Access | |
| Notes | The authors acknowledge nancial support from the Fund for Scientic Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 8.668 | ||
| Call Number | c:irua:131058 | Serial | 3986 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations | Type | A1 Journal article | ||
| Year | 2016 | Publication | Chemical science | Abbreviated Journal |
Chem Sci |
| Volume | 7 | Issue | 7 | Pages | 5280-5286 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000380893900059 | Publication Date | 2016-05-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-6520 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.668 | Times cited | 22 | Open Access | |
| Notes | K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. | Approved | Most recent IF: 8.668 | ||
| Call Number | c:irua:134577 c:irua:135670 | Serial | 4105 | ||
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| Author | Aussems, D.U.B.; Bal, K. M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. | ||||
| Title | Atomistic simulations of graphite etching at realistic time scales | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical science | Abbreviated Journal |
Chem Sci |
| Volume | 8 | Issue | 10 | Pages | 7160-7168 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000411730500055 | Publication Date | 2017-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-6520 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.668 | Times cited | 3 | Open Access | OpenAccess |
| Notes | DIFFER is part of the Netherlands Organisation for Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. | Approved | Most recent IF: 8.668 | ||
| Call Number | PLASMANT @ plasmant @c:irua:145519 | Serial | 4707 | ||
| Permanent link to this record | |||||
| Author | Snoeckx, R.; Bogaerts, A. | ||||
| Title | Plasma technology – a novel solution for CO2conversion? | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical Society reviews | Abbreviated Journal |
Chem Soc Rev |
| Volume | 46 | Issue | 19 | Pages | 5805-5863 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | CO2 conversion into value-added chemicals and fuels is considered as one of the great challenges of the 21st century. Due to the limitations of the traditional thermal approaches, several novel technologies are being developed. One promising approach in this field, which has received little attention to date, is plasma technology. Its advantages include mild operating conditions, easy upscaling, and gas activation by energetic electrons instead of heat. This allows thermodynamically difficult reactions, such as CO2 splitting and the dry reformation of methane, to occur with reasonable energy cost. In this review, after exploring the traditional thermal approaches, we have provided a brief overview of the fierce competition between various novel approaches in a quest to find the most effective and efficient CO2 conversion technology. This is needed to critically assess whether plasma technology can be successful in an already crowded arena. The following questions need to be answered in this regard: are there key advantages to using plasma technology over other novel approaches, and if so, what is the flip side to the use of this technology? Can plasma technology be successful on its own, or can synergies be achieved by combining it with other technologies? To answer these specific questions and to evaluate the potentials and limitations of plasma technology in general, this review presents the current state-of-the-art and a critical assessment of plasma-based CO2 conversion, as well as the future challenges for its practical implementation. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000412141600006 | Publication Date | 2017-08-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0306-0012 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 38.618 | Times cited | 168 | Open Access | OpenAccess |
| Notes | We would like to thank W. Wang (University of Antwerp) for providing the data on the thermal equilibrium conversions. Furthermore, we acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) programme ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Methusalem financing of the University of Antwerp, the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N, G.0254.14N and G.0217.14N), the TOP research project of the Research Fund of the University of Antwerp (grant ID. 32249). | Approved | Most recent IF: 38.618 | ||
| Call Number | PLASMANT @ plasmant @c:irua:145921 | Serial | 4709 | ||
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| Author | Neyts, E.; Eckert, M.; Bogaerts, A. | ||||
| Title | Molecular dynamics simulations of the growth of thin a-C:H films under additional ion bombardment: influence of the growth species and the Ar+ ion kinetic energy | Type | A1 Journal article | ||
| Year | 2007 | Publication | Chemical vapor deposition | Abbreviated Journal |
Chem Vapor Depos |
| Volume | 13 | Issue | 6/7 | Pages | 312-318 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000248381800007 | Publication Date | 2007-07-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0948-1907;1521-3862; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.333 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 1.333; 2007 IF: 1.936 | |||
| Call Number | UA @ lucian @ c:irua:64532 | Serial | 2176 | ||
| Permanent link to this record | |||||
| Author | Eckert, M.; Neyts, E.; Bogaerts, A. | ||||
| Title | Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films | Type | A1 Journal article | ||
| Year | 2008 | Publication | Chemical vapor deposition | Abbreviated Journal |
Chem Vapor Depos |
| Volume | 14 | Issue | 7/8 | Pages | 213-223 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000259302700008 | Publication Date | 2008-08-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0948-1907;1521-3862; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.333 | Times cited | 25 | Open Access | |
| Notes | Approved | Most recent IF: 1.333; 2008 IF: 1.483 | |||
| Call Number | UA @ lucian @ c:irua:70001 | Serial | 2177 | ||
| Permanent link to this record | |||||
| Author | Baguer, N.; Neyts, E.; van Gils, S.; Bogaerts, A. | ||||
| Title | Study of atmospheric MOCVD of TiO2 thin films by means of computational fluid dynamics simulations | Type | A1 Journal article | ||
| Year | 2008 | Publication | Chemical vapor deposition | Abbreviated Journal |
Chem Vapor Depos |
| Volume | 14 | Issue | 11/12 | Pages | 339-346 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This paper presents the computational study of the metal-organic (MO) CVD of titanium dioxide (TiO2) films grown using titanium tetraisopropoxide (TTIP) as a precursor and nitrogen as a carrier gas. The TiO2 films are deposited under atmospheric pressure. The effects of the precursor concentration, the substrate temperature, and the hydrolysis reaction on the deposition process are investigated. It is found that hydrolysis of the TTIP decreases the onset temperature of the gas-phase thermal decomposition, and that the deposition rate increases with the precursor concentration and with the decrease of substrate temperature. Concerning the mechanism responsible for the film growth, the model shows that at the lowest precursor concentration, the direct adsorption of the precursor is dominant, while at higher precursor concentrations, the monomer deposition becomes more important. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000262215800003 | Publication Date | 2008-12-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0948-1907;1521-3862; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.333 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 1.333; 2008 IF: 1.483 | |||
| Call Number | UA @ lucian @ c:irua:71905 | Serial | 3325 | ||
| Permanent link to this record | |||||
| Author | Hoffman, B.M.; Lukoyanov, D.; Yang, Z.-Y.; Dean, D.R.; Seefeldt, L.C. | ||||
| Title | Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage | Type | A1 Journal Article | ||
| Year | 2014 | Publication | Chemical Reviews | Abbreviated Journal |
Chem. Rev. |
| Volume | 114 | Issue | 8 | Pages | 4041-4062 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Ammonia is a crucial nutrient used for plant growth and as a building block in pharmaceutical and chemical industry, produced via nitrogen fixation of the ubiquitous atmospheric N2. Current industrial ammonia production relies heavily on fossil resources, but a lot of work is put into developing non-fossil based pathways. Among these is the use of nonequilibrium plasma. In this work, we investigated water vapor as H source for nitrogen fixation into NH3 by non-equilibrium plasma. The highest selectivity towards NH3 was observed with low amounts of added H2O vapor, but the highest production rate was reached at high H2O vapor. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2014-04-23 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2665 | ISBN | Additional Links | ||
| Impact Factor | Times cited | Open Access | |||
| Notes | We would like to thank Sylvia Dewilde (Department of Biomedical Sciences) for providing analytical equipment. | Approved | no | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 6337 | ||
| Permanent link to this record | |||||
| Author | Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A. | ||||
| Title | Inhibiting recombination to improve the performance of plasma-based CO2 conversion | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chemical Engineering Journal |
| Volume | 481 | Issue | Pages | 148684 | |
| Keywords | A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001168999200001 | Publication Date | 2024-01-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 15.1 | Times cited | Open Access | Not_Open_Access | |
| Notes | Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council; | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:204352 | Serial | 8993 | ||
| Permanent link to this record | |||||
| Author | De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. | ||||
| Title | Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chemical Engineering Journal |
| Volume | 488 | Issue | Pages | 150838 | |
| Keywords | A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| 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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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-03-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record | |
| Impact Factor | 15.1 | Times cited | Open Access | ||
| 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 | ||
| Call Number | PLASMANT @ plasmant @c:irua:205154 | Serial | 9115 | ||
| Permanent link to this record | |||||
| Author | Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. | ||||
| 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 | ||
| Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chemical Engineering Journal |
| Volume | 492 | Issue | Pages | 152006 | |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| 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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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-09 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | ||
| Impact Factor | 15.1 | Times cited | Open Access | ||
| 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 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9132 | ||
| Permanent link to this record | |||||
| Author | Meng, S.; Li, S.; Sun, S.; Bogaerts, A.; Liu, Y.; Yi, Y. | ||||
| Title | NH3 decomposition for H2 production by thermal and plasma catalysis using bimetallic catalysts | Type | A1 Journal article | ||
| Year | 2024 | Publication | Chemical engineering science | Abbreviated Journal |
Chemical Engineering Science |
| Volume | 283 | Issue | Pages | 119449 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma catalysis has emerged as a promising approach for driving thermodynamically unfavorable chemical reactions. Nevertheless, comprehending the mechanisms involved remains a challenge, leading to uncertainty about whether the optimal catalyst in plasma catalysis aligns with that in thermal catalysis. In this research, we explore this question by studying monometallic catalysts (Fe, Co, Ni and Mo) and bimetallic catalysts (Fe-Co, Mo- Co, Fe-Ni and Mo-Ni) in both thermal catalytic and plasma catalytic NH3 decomposition. Our findings reveal that the Fe-Co bimetallic catalyst exhibits the highest activity in thermal catalysis, the Fe-Ni bimetallic catalyst outperforms others in plasma catalysis, indicating a discrepancy between the optimal catalysts for the two catalytic modes in NH3 decomposition. Comprehensive catalyst characterization, kinetic analysis, temperature program surface reaction experiments and plasma diagnosis are employed to discuss the key factors influencing NH3 decomposition performance. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001105312500001 | Publication Date | 2023-10-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2509 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | Universiteit Antwerpen, 32249 ; National Natural Science Foundation of China, 21503032 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; | Approved | Most recent IF: 4.7; 2024 IF: 2.895 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201009 | Serial | 8967 | ||
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| Author | Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J. | ||||
| Title | Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme | Type | A1 Journal article | ||
| Year | 2013 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal |
Chemphyschem |
| Volume | 14 | Issue | 13 | Pages | 2939-2946 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000324316000014 | Publication Date | 2013-07-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1439-4235; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.075 | Times cited | 9 | Open Access | |
| Notes | Approved | Most recent IF: 3.075; 2013 IF: 3.360 | |||
| Call Number | UA @ lucian @ c:irua:112278 | Serial | 3923 | ||
| Permanent link to this record | |||||
| Author | Aerts, R.; Somers, W.; Bogaerts, A. | ||||
| Title | Carbon dioxide splitting in a dielectric barrier discharge plasma : a combined experimental and computational study | Type | A1 Journal article | ||
| Year | 2015 | Publication | Chemsuschem | Abbreviated Journal |
Chemsuschem |
| Volume | 8 | Issue | 8 | Pages | 702-716 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma technology is gaining increasing interest for the splitting of CO2 into CO and O2. We have performed experiments to study this process in a dielectric barrier discharge (DBD) plasma with a wide range of parameters. The frequency and dielectric material did not affect the CO2 conversion and energy efficiency, but the discharge gap can have a considerable effect. The specific energy input has the most important effect on the CO2 conversion and energy efficiency. We have also presented a plasma chemistry model for CO2 splitting, which shows reasonable agreement with the experimental conversion and energy efficiency. This model is used to elucidate the critical reactions that are mostly responsible for the CO2 conversion. Finally, we have compared our results with other CO2 splitting techniques and we identified the limitations as well as the benefits and future possibilities in terms of modifications of DBD plasmas for greenhouse gas conversion in general. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000349954400019 | Publication Date | 2015-01-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 131 | Open Access | |
| Notes | Approved | Most recent IF: 7.226; 2015 IF: 7.657 | |||
| Call Number | c:irua:123930 | Serial | 279 | ||
| Permanent link to this record | |||||
| Author | Snoeckx, R.; Ozkan, A.; Reniers, F.; Bogaerts, A. | ||||
| Title | The Quest for Value-Added Products from Carbon Dioxide and Water in a Dielectric Barrier Discharge: A Chemical Kinetics Study | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal |
Chemsuschem |
| Volume | 10 | Issue | 10 | Pages | 409-424 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Recycling of carbon dioxide by its conversion into value-added products has gained significant interest owing to the role it can play for use in an anthropogenic carbon cycle. The combined conversion with H2O could even mimic the natural photosynthesis process. An interesting gas conversion technique currently being considered in the field of CO2 conversion is plasma technology. To investigate whether it is also promising for this combined conversion, we performed a series of experiments and developed a chemical kinetics plasma chemistry model for a deeper understanding of the process. The main products formed were the syngas components CO and H2, as well as O2 and H2O2, whereas methanol formation was only observed in the parts-per-billion to parts-per-million range. The syngas ratio, on the other hand, could easily be controlled by varying both the water content and/or energy input. On the basis of the model, which was validated with experimental results, a chemical kinetics analysis was performed, which allowed the construction and investigation of the different pathways leading to the observed experimental results and which helped to clarify these results. This approach allowed us to evaluate this technology on the basis of its underlying chemistry and to propose solutions on how to further improve the formation of value-added products by using plasma technology. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000394571900012 | Publication Date | 2016-11-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 25 | Open Access | OpenAccess |
| Notes | The authors acknowledge financial support from the Inter-university Attraction Pole (IAP; grant number IAP-VII/12, P7/34) program “PSI-Physical Chemistry of Plasma-Surface Interactions”, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO; grant number G.0066.12N). This work was performed in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. We also would like to thank the financial support given by “Fonds David et Alice Van Buuren”. Finally, we are very grateful to M. Kushner for providing the Global kin code, to T. Dufour for his support during the experiments, and to R. Aerts for his support during the model development. | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:139880 | Serial | 4412 | ||
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| Author | Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S. | ||||
| Title | The Chemical Route to a Carbon Dioxide Neutral World | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal |
Chemsuschem |
| Volume | 10 | Issue | 10 | Pages | 1039-1055 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000398182800002 | Publication Date | 2017-02-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 75 | Open Access | OpenAccess |
| Notes | This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance. | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:141916 | Serial | 4532 | ||
| Permanent link to this record | |||||
| Author | Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. | ||||
| Title | Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling | Type | A1 Journal Article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal |
Chemsuschem |
| Volume | 10 | Issue | 10 | Pages | 2110-2110 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale Haber–Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which lowtemperature plasma technology might play an important role. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2017-05-11 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | ||
| Impact Factor | 7.226 | Times cited | Open Access | Not_Open_Access | |
| Notes | This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No.657304), by the FWO project (grant G.0383.16 N) and by the EU project MAPSYN: Microwave, Acoustic and Plasma assisted SYNthesis, under the grant agreement no. CP-IP 309376 of the European Community’s Seventh Framework Program. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 4573 | ||
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| Author | Ramakers, M.; Trenchev, G.; Heijkers, S.; Wang, W.; Bogaerts, A. | ||||
| Title | Gliding Arc Plasmatron: Providing an Alternative Method for Carbon Dioxide Conversion | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemsuschem | Abbreviated Journal |
Chemsuschem |
| Volume | 10 | Issue | 10 | Pages | 2642-2652 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Low-temperature plasmas are gaining a lot of interest for environmental and energy applications. A large research field in these applications is the conversion of CO2 into chemicals and fuels. Since CO2 is a very stable molecule, a key performance indicator for the research on plasma-based CO2 conversion is the energy efficiency. Until now, the energy efficiency in atmospheric plasma reactors is quite low, and therefore we employ here a novel type of plasma reactor, the gliding arc plasmatron (GAP). This paper provides a detailed experimental and computational study of the CO2 conversion, as well as the energy cost and efficiency in a GAP. A comparison with thermal conversion, other plasma types and other novel CO2 conversion technologies is made to find out whether this novel plasma reactor can provide a significant contribution to the much-needed efficient conversion of CO2. From these comparisons it becomes evident that our results are less than a factor of two away from being cost competitive and already outperform several other new technologies. Furthermore, we indicate how the performance of the GAP can still be improved by further exploiting its non-equilibrium character. Hence, it is clear that the GAP is very promising for CO2 conversion. | ||||
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| Language | Wos | 000403934400014 | Publication Date | 2017-05-22 | |
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| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.226 | Times cited | 42 | Open Access | OpenAccess |
| Notes | Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek, G.0383.16N 11U5316N ; Horizon 2020, 657304 ; | Approved | Most recent IF: 7.226 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:144184 | Serial | 4616 | ||
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