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Records |
Links |
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Author |
Gamez, G.; Bogaerts, A.; Andrade, F.; Hieftje, G.M. |
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Title |
Fundamental studies on a planar-cathode direct current glow discharge: part 1: characterization via laser scattering techniques |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
59 |
Issue |
|
Pages |
435-447 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000221577100008 |
Publication Date |
2004-03-13 |
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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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|
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ISSN |
0584-8547; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.241 |
Times cited |
24 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.241; 2004 IF: 3.086 |
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Call Number |
UA @ lucian @ c:irua:44505 |
Serial |
1310 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Gijbels, R.; Gamez, G.; Hieftje, G.M. |
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Title |
Fundamental studies on a planar-cathode direct current glow discharge: part 2: numerical modeling and comparison with laser scattering experiments |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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|
Volume |
59 |
Issue |
|
Pages |
449-460 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000221577100009 |
Publication Date |
2004-05-12 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
26 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.241; 2004 IF: 3.086 |
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Call Number |
UA @ lucian @ c:irua:44506 |
Serial |
1311 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Neyts, E.; Gijbels, R.; van der Mullen, J. |
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Title |
Gas discharge plasmas and their applications |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
57 |
Issue |
|
Pages |
609-658 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000175779700001 |
Publication Date |
2002-10-15 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
462 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.241; 2002 IF: 2.695 |
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Call Number |
UA @ lucian @ c:irua:40181 |
Serial |
1317 |
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Permanent link to this record |
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Author |
Baguer, N.; Bogaerts, A.; Gijbels, R. |
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Title |
Hybrid model for a cylindrical hollow cathode glow discharge and comparison with experiments |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
57 |
Issue |
|
Pages |
311-326 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000174639800008 |
Publication Date |
2002-10-15 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
31 |
Open Access |
|
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Notes |
|
Approved |
Most recent IF: 3.241; 2002 IF: 2.695 |
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Call Number |
UA @ lucian @ c:irua:40180 |
Serial |
1521 |
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Permanent link to this record |
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Author |
Bogaerts, A. |
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Title |
Hybrid Monte Carlo: fluid model for studying the effects of nitrogen addition to argon glow discharges |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
64 |
Issue |
2 |
Pages |
126-140 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A computer model is developed for describing argon/nitrogen glow discharges. The species taken into account in the model include electrons, Ar atoms in the ground state and in the 4s metastable levels, N2 molecules in the ground state and in six different electronically excited levels, N atoms, Ar+ ions, N+, N2+, N3+ and N4+ ions. The fast electrons are simulated with a Monte Carlo model, whereas all other species are treated in a fluid model. 74 different chemical reactions are considered in the model. The calculation results include the densities of all the different plasma species, as well as information on their production and loss processes. The effect of different N2 additions, in the range between 0.1 and 10%, is investigated. |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000263621300002 |
Publication Date |
2008-12-02 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
49 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.241; 2009 IF: 2.719 |
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Call Number |
UA @ lucian @ c:irua:72829 |
Serial |
1525 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Gijbels, R. |
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Title |
Hybrid Monte-Carlo-fluid modeling network for an argon/hydrogen direct current glow discharge |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
57 |
Issue |
|
Pages |
1071-1099 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000177673200006 |
Publication Date |
2002-09-17 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
68 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.241; 2002 IF: 2.695 |
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Call Number |
UA @ lucian @ c:irua:40182 |
Serial |
1527 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Chen, Z.; Gijbels, R.; Vertes, A. |
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Title |
Laser ablation for analytical sampling: what can we learn from modeling? |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
58 |
Issue |
|
Pages |
1867-1893 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000187237900001 |
Publication Date |
2003-11-21 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
321 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.241; 2003 IF: 2.361 |
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Call Number |
UA @ lucian @ c:irua:44023 |
Serial |
1783 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Gijbels, R.; Vlcek, J. |
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Title |
Modeling of glow discharge optical emission spectrometry: calculation of the argon atomic optical emission spectrum |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
53 |
Issue |
|
Pages |
1517-1526 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000076626500003 |
Publication Date |
2002-07-26 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
44 |
Open Access |
|
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Notes |
|
Approved |
Most recent IF: 3.241; 1998 IF: 2.758 |
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Call Number |
UA @ lucian @ c:irua:24125 |
Serial |
2124 |
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Permanent link to this record |
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Author |
Martín, A.; Bordel, N.; Pereiro, R.; Bogaerts, A. |
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Title |
Monte Carlo analysis of the electron thermalization process in the afterglow of a microsecond dc pulsed glow discharge |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
63 |
Issue |
11 |
Pages |
1274-1282 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A Monte Carlo model is utilized for studying the behavior of electrons in the afterglow of an analytical microsecond dc pulsed glow discharge. This model uses several quantities as input data, such as electric field and potential, ion flux at the cathode, the fast argon ion and atom impact ionization rates, slow electron density, the electrical characterization of the pulse (voltage and current profiles) and temperature profile. These quantities were obtained by earlier Monte Carlo fluid calculations for a pulsed discharge. Our goal is to study the behavior of the so-called Monte Carlo electrons (i.e., those electrons created at the cathode or by ionization collisions in the plasma which are followed by using the Monte Carlo model) from their origin to the moment when they are absorbed at the cell walls or when they have lost their energy by collisions (being transferred to the group of slow electrons) in the afterglow of the pulsed discharge. The thermalization of the electrons is a phenomenon where the electron-electron Coulomb collisions acquire a special importance. Indeed, in the afterglow the cross sections of the other electron reactions taken into account in the model are very low, because of the very low electron energy. We study the electron energy distributions at several times during and after the pulse and at several positions in the plasma cell, focusing on the thermalization and on the behavior of the electrons in the afterglow. Also, the time evolution of the rates of the various collision processes, the average electron energy, the densities of Monte Carlo and slow electrons and the ionization degree are investigated. |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000261905500008 |
Publication Date |
2008-10-05 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
9 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.241; 2008 IF: 2.853 |
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|
Call Number |
UA @ lucian @ c:irua:71271 |
Serial |
2195 |
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Permanent link to this record |
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Author |
Bogaerts, A.; van Straaten, M.; Gijbels, R. |
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Title |
Monte Carlo simulation of an analytical glow discharge: motion of electrons, ions and fast neutrals in the cathode dark space |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
50 |
Issue |
|
Pages |
179-196 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
A1995QW79100005 |
Publication Date |
2002-07-26 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.176 |
Times cited |
95 |
Open Access |
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Notes |
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Approved |
no |
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|
Call Number |
UA @ lucian @ c:irua:12268 |
Serial |
2198 |
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Permanent link to this record |
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Author |
Lindner, H.; Bogaerts, A. |
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Title |
Multi-element model for the simulation of inductively coupled plasmas : effects of helium addition to the central gas stream |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
66 |
Issue |
6 |
Pages |
421-431 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A model for an atmospheric pressure inductively coupled plasma (ICP) is developed which allows rather easy extension to a variable number of species and ionisation degrees. This encompasses an easy calculation of transport parameters for mixtures, ionisation and heat capacity. The ICP is modeled in an axisymmetric geometry, taking into account the gas streaming into a flowing ambient gas. A mixture of argon and helium is applied in the injector gas stream as it is often done in laser ablation ICP spectrometry. The results show a strong influence of the added helium on the center of the ICP, which is important for chemical analysis. The length of the central channel is significantly increased and the temperature inside is significantly higher than in the case of pure argon. This means that higher gas volume flow rates can be applied by addition of helium compared to the use of pure argon. This has the advantage that the gas velocity in the transport system towards the ICP can be increased, which allows shorter washout-times. Consequently, shorter measurement times can be achieved, e.g. for spatial mapping analyses in laser ablation ICP spectrometry. Furthermore, the higher temperature and the longer effective plasma length will increase the maximum size of droplets or particles injected into the ICP that are completely evaporated at the detection site. Thus, we expect an increase of the analytical performance of the ICP by helium addition to the injector gas. |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000293488700003 |
Publication Date |
2011-04-20 |
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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 |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
28 |
Open Access |
|
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Notes |
|
Approved |
Most recent IF: 3.241; 2011 IF: 2.876 |
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Call Number |
UA @ lucian @ c:irua:90190 |
Serial |
2209 |
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Permanent link to this record |
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Author |
Bleiner, D.; Bogaerts, A. |
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Title |
Multiplicity and contiguity of ablation mechanisms in laser-assisted analytical micro-sampling |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
61 |
Issue |
4 |
Pages |
421-432 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000238887600008 |
Publication Date |
2006-03-30 |
|
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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|
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ISSN |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
48 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.241; 2006 IF: 3.092 |
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Call Number |
UA @ lucian @ c:irua:58156 |
Serial |
2234 |
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Permanent link to this record |
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Author |
Aghaei, M.; Lindner, H.; Bogaerts, A. |
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Title |
Optimization of operating parameters for inductively coupled plasma mass spectrometry : a computational study |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
76 |
Issue |
|
Pages |
56-64 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
An inductively coupled plasma, connected to a mass spectrometer interface, is computationally investigated. The effect of pressure behind the sampler, injector gas flow rate, auxiliary gas flow rate, and applied power is studied. There seems to be an optimum range of injector gas flow rate for each setup which guaranties the presence and also a proper length of the central channel in the torch. Moreover, our modeling results show that for any specific purpose, it is possible to control that either only the central gas flow passes through the sampler orifice or that it is accompanied by the auxiliary gas flow. It was also found that depending on geometry, the variation of outgoing gas flow rate is much less than the variation of the injector gas flow rate and this causes a slightly higher pressure inside the torch. The general effect of increasing the applied power is a rise in the plasma temperature, which results in a higher ionization in the coil region. However, the negative effect is reducing the length of the cool central channel which is important to transfer the sample substances to the sampler. Using a proper applied power can enhance the efficiency of the system. Indeed, by changing the gas path lines, the power can control which flow (i.e., only from injector gas or also from the auxiliary gas) goes to the sampler orifice. Finally, as also reported from experiments in literature, the pressure behind the sampler has no dramatic effect on the plasma characteristics. |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000311008600008 |
Publication Date |
2012-06-23 |
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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 |
|
Edition |
|
|
|
ISSN |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
18 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.241; 2012 IF: 3.141 |
|
|
Call Number |
UA @ lucian @ c:irua:101356 |
Serial |
2488 |
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Permanent link to this record |
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|
Author |
Bogaerts, A.; Quentmeier, A.; Jakubowski, N.; Gijbels, R. |
|
|
Title |
Plasma diagnostics of an analytical Grimm-type glow discharge in argon and in neon: Langmuir probe and optical emission spectroscopy measurements |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
|
|
Volume |
50 |
Issue |
|
Pages |
1337-1349 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
|
Language |
|
Wos |
A1995TM05600005 |
Publication Date |
2003-05-01 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.176 |
Times cited |
37 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:12266 |
Serial |
2634 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Wagner, E.; Smith, B.W.; Winefordner, J.D.; Pollmann, D.; Harrison, W.W.; Gijbels, R. |
|
|
Title |
Three-dimensional density profiles of sputtered atoms and ions in a direct current glow discharge: experimental study and comparison with calculations |
Type |
A1 Journal article |
|
Year |
1997 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
|
|
Volume |
52 |
Issue |
2 |
Pages |
205-218 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
|
Language |
|
Wos |
A1997WR97300006 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0584-8547; 0038-6987 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
46 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.241; 1997 IF: 2.448 |
|
|
Call Number |
UA @ lucian @ c:irua:19594 |
Serial |
3648 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Guenard, R.D.; Smith, B.W.; Winefordner, J.D.; Harrison, W.W.; Gijbels, R. |
|
|
Title |
Three-dimensional density profiles of the argon metastable atoms in a direct current glow discharge: experimental study and comparison with calculations |
Type |
A1 Journal article |
|
Year |
1997 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
|
|
Volume |
52 |
Issue |
2 |
Pages |
219-229 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
|
Language |
|
Wos |
A1997WR97300007 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0584-8547; 0038-6987 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.241 |
Times cited |
36 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.241; 1997 IF: 2.448 |
|
|
Call Number |
UA @ lucian @ c:irua:19598 |
Serial |
3649 |
|
Permanent link to this record |
|
|
|
|
Author |
Gijbels, R.; Bogaerts, A. |
|
|
Title |
Modeling of glow discharge ion sources for mass spectrometry: potentials and limitations |
Type |
A3 Journal article |
|
Year |
1997 |
Publication |
Spectroscopy |
Abbreviated Journal |
|
|
|
Volume |
9 |
Issue |
2 |
Pages |
8-14 |
|
|
Keywords |
A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:19600 |
Serial |
2123 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Aghaei, M. |
|
|
Title |
What modeling reveals about the properties of an inductively coupled plasma |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Spectroscopy |
Abbreviated Journal |
Spectroscopy-Us |
|
|
Volume |
31 |
Issue |
1 |
Pages |
52-59 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
To get better performance from inductively coupled plasma (ICP)-based methods, it is informative to study the properties of the ICP under different conditions. Annemie Bogaerts and Maryam Aghaei at the University of Antwerp, Belgium, are using computational modeling to examine how various properties of the ICP, such as gas flow path lines and velocity, temperature changes, and ionization effects, are affected by numerous factors, such as the gas flow rates of injector and auxiliary gas, applied power, and even the very presence of a mass spectrometry (MS) sampler. They have also applied their models to study particle transport through the ICP. Using their developed model, it is now possible to predict optimum conditions for specific analyses. Bogaerts and Aghaei spoke to us about this work. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Springfield, Or. |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
|
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0887-6703 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
0.466 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 0.466 |
|
|
Call Number |
UA @ lucian @ c:irua:131601 |
Serial |
4278 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.; Bogaerts, A.; de Meyer, M.; van Gils, S. |
|
|
Title |
Macroscale computer simulations to investigate the chemical vapor deposition of thin metal-oxide films |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Surface and coatings technology |
Abbreviated Journal |
Surf Coat Tech |
|
|
Volume |
201 |
Issue |
22/23 |
Pages |
8838-8841 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
|
|
Language |
|
Wos |
000249340400008 |
Publication Date |
2007-05-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0257-8972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.589 |
Times cited |
5 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.589; 2007 IF: 1.678 |
|
|
Call Number |
UA @ lucian @ c:irua:64790 |
Serial |
1859 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; de Bleecker, K.; Kolev, I.; Madani, M. |
|
|
Title |
Modeling of gas discharge plasmas: What can we learn from it? |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Surface and coatings technology |
Abbreviated Journal |
Surf Coat Tech |
|
|
Volume |
200 |
Issue |
|
Pages |
62-67 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
|
|
Language |
|
Wos |
000232327800014 |
Publication Date |
2005-03-22 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0257-8972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.589 |
Times cited |
11 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.589; 2005 IF: 1.646 |
|
|
Call Number |
UA @ lucian @ c:irua:53629 |
Serial |
2122 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Chen, Z.; Gijbels, R. |
|
|
Title |
Glow discharge modelling: from basic understanding towards applications |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Surface and interface analysis |
Abbreviated Journal |
Surf Interface Anal |
|
|
Volume |
35 |
Issue |
|
Pages |
593-603 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000184687500007 |
Publication Date |
2003-08-01 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0142-2421;1096-9918; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.132 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.132; 2003 IF: 1.014 |
|
|
Call Number |
UA @ lucian @ c:irua:44020 |
Serial |
1350 |
|
Permanent link to this record |
|
|
|
|
Author |
Cui, Z.; Hao, Y.; Jafarzadeh, A.; Li, S.; Bogaerts, A.; Li, L. |
|
|
Title |
The adsorption and decomposition of SF6 over defective and hydroxylated MgO surfaces: A DFT study |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
|
|
|
Volume |
36 |
Issue |
|
Pages |
102602 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Plasma degradation is one of the most effective methods for the abatement of greenhouse gas sulfur hexafluoride
(SF6). To evaluate the potential of MgO as a catalyst in plasma degradation, we investigate the catalytic properties
of MgO on SF6 adsorption and activation by density functional theory (DFT) where the O-defective and
hydroxylated surfaces are considered as two typical plasma-generated surfaces. Our results show that perfect
MgO (001) and (111) surfaces cannot interact with SF6 and only physical adsorption happens. In case of Odefective
MgO surfaces, the O vacancy is the most stable adsorption site. SF6 undergoes a decomposition to SF5
and F over the O-defective MgO (001) surface and undergoes an elongation of the bottom S-F bond over the Odefective
(111) surface. Besides, SF6 shows a physically adsorption at the stepsite of the MgO (001) surface,
accompanied by small changes in its bond angle and length. Furthermore, SF6 is found to be physically and
chemically adsorbed over 0.5 and 1.0 ML (monolayer) H-covered O-terminated MgO (111) surfaces, respectively.
The SF6 molecule undergoes a self-decomposition on the 1.0 ML hydroxylated surface via a surface bonding
process. This study shows that defective and hydroxylated MgO surfaces have the surface capacities for SF6
activation, which shows that MgO has potential as packing material in SF6 waste treatment in packed-bed
plasmas. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000916285000001 |
Publication Date |
2022-12-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2468-0230 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.2 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
National Natural Science Foundation of China, 52207155 ; Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Vlaamse regering; |
Approved |
Most recent IF: 6.2; 2023 IF: NA |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:194364 |
Serial |
7244 |
|
Permanent link to this record |
|
|
|
|
Author |
Snoeckx, R.; Van Wesenbeeck, K.; Lenaerts, S.; Cha, M.S.; Bogaerts, A. |
|
|
Title |
Suppressing the formation of NOxand N2O in CO2/N2dielectric barrier discharge plasma by adding CH4: scavenger chemistry at work |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Sustainable Energy & Fuels |
Abbreviated Journal |
Sustainable Energy Fuels |
|
|
Volume |
3 |
Issue |
6 |
Pages |
1388-1395 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL) |
|
|
Abstract |
The need for carbon negative technologies led to the development of a wide array of novel CO<sub>2</sub>conversion techniques. Most of them either rely on high temperatures or generate highly reactive O species, which can lead to the undesirable formation of NO<sub>x</sub>and N<sub>2</sub>O when the CO<sub>2</sub>feeds contain N<sub>2</sub>. Here, we show that, for plasma-based CO<sub>2</sub>conversion, adding a hydrogen source, as a chemical oxygen scavenger, can suppress their formation,<italic>in situ</italic>. This allows the use of low-cost N<sub>2</sub>containing (industrial and direct air capture) feeds, rather than expensive purified CO<sub>2</sub>. To demonstrate this, we add CH<sub>4</sub>to a dielectric barrier discharge plasma used for converting impure CO<sub>2</sub>. We find that when adding a stoichiometric amount of CH<sub>4</sub>, 82% less NO<sub>2</sub>and 51% less NO are formed. An even higher reduction (96 and 63%) can be obtained when doubling this amount. However, in that case the excess radicals promote the formation of by-products, such as HCN, NH<sub>3</sub>and CH<sub>3</sub>OH. Thus, we believe that by using an appropriate amount of chemical scavengers, we can use impure CO<sub>2</sub>feeds, which would bring us closer to ‘real world’ conditions and implementation. |
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000469258600021 |
Publication Date |
2019-02-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2398-4902 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Fonds Wetenschappelijk Onderzoek, G0F9618N ; Universiteit Antwerpen; King Abdullah University of Science and Technology, BAS/1/1384-01-01 ;The research reported in this publication was supported by funding from the “Excellence of Science Program” (Fund for Scientic Research Flanders (FWO): grant no. G0F9618N; EOS ID: 30505023). The authors R. S. and M. S. C. acknowledge nancial support from King Abdullah University of Science and Technology (KAUST), under award number BAS/1/1384-01-01. |
Approved |
Most recent IF: NA |
|
|
Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:160268 |
Serial |
5188 |
|
Permanent link to this record |
|
|
|
|
Author |
Van Alphen, S.; Jardali, F.; Creel, J.; Trenchev, G.; Snyders, R.; Bogaerts, A. |
|
|
Title |
Sustainable gas conversion by gliding arc plasmas: a new modelling approach for reactor design improvement |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Sustainable energy & fuels |
Abbreviated Journal |
Sustainable Energy Fuels |
|
|
Volume |
5 |
Issue |
6 |
Pages |
1786-1800 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Research in plasma reactor designs is developing rapidly as plasma technology is gaining increasing interest for sustainable gas conversion applications, like the conversion of greenhouse gases into value-added chemicals and renewable fuels, and fixation of N<sub>2</sub>from air into precursors of mineral fertilizer. As plasma is generated by electric power and can easily be switched on/off, these applications allows for efficient conversion and energy storage of intermittent renewable electricity. In this paper, we present a new comprehensive modelling approach for the design and development of gliding arc plasma reactors, which reveals the fluid dynamics, the arc behaviour and the plasma chemistry by solving a unique combination of five complementary models. This results in a complete description of the plasma process, which allows one to efficiently evaluate the performance of a reactor and indicate possible design improvements before actually building it. We demonstrate the capabilities of this method for an experimentally validated study of plasma-based NO<sub>x</sub>formation in a rotating gliding arc reactor, which is gaining increasing interest as a flexible, electricity-driven alternative for the Haber–Bosch process. The model demonstrates the importance of the vortex flow and the presence of a recirculation zone in the reactor, as well as the formation of hot spots in the plasma near the cathode pin and the anode wall that are responsible for most of the NO<sub>x</sub>formation. The model also reveals the underlying plasma chemistry and the vibrational non-equilibrium that exists due to the fast cooling during each arc rotation. Good agreement with experimental measurements on the studied reactor design proves the predictive capabilities of our modelling approach. |
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Address |
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|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000631643300013 |
Publication Date |
2021-02-22 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2398-4902 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Fonds Wetenschappelijk Onderzoek, GoF9618n ; Vlaamse regering, HBC.2019.0107 ; European Research Council, 810182 ; This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023), 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 1798 | Sustainable Energy Fuels, 2021, 5, 1786–1800 |
Approved |
Most recent IF: NA |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:177540 |
Serial |
6745 |
|
Permanent link to this record |
|
|
|
|
Author |
Tsonev, I.; Ahmadi Eshtehardi, H.; Delplancke, M.-P.; Bogaerts, A. |
|
|
Title |
Importance of geometric effects in scaling up energy-efficient plasma-based nitrogen fixation |
Type |
A1 Journal article |
|
Year |
2024 |
Publication |
Sustainable energy & fuels |
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
1-19 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
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Abstract |
Despite the recent promising potential of plasma-based nitrogen fixation, the technology faces significant challenges in efficient upscaling. To tackle this challenge, we investigate two reactors, i.e., a small one, operating in a flow rate range of 5-20 ln min-1 and current range of 200-500 mA, and a larger one, operating at higher flow rate (100-300 ln min-1) and current (400-1000 mA). Both reactors operate in a pin-to-pin configuration and are powered by direct current (DC) from the same power supply unit, to allow easy comparison and evaluate the effect of upscaling. In the small reactor, we achieve the lowest energy cost (EC) of 2.8 MJ mol-1, for a NOx concentration of 1.72%, at a flow rate of 20 ln min-1, yielding a production rate (PR) of 33 g h-1. These values are obtained in air; in oxygen-enriched air, the results are typically better, at the cost of producing oxygen-enriched air. In the large reactor, the higher flow rates reduce the NOx concentration due to lower SEI, while maintaining a similar EC. This stresses the important effect of the geometrical configuration of the arc, which is typically concentrated in the center of the reactor, resulting in limited coverage of the reacting gas flow, and this is identified as the limiting factor for upscaling. However, our experiments reveal that by changing the reactor configuration, and thus the plasma geometry and power deposition mechanisms, the amount of gas treated by the plasma can be enhanced, leading to successful upscaling. To obtain more insights in our experiments, we performed thermodynamic equilibrium calculations. First of all, they show that our measured lowest EC closely aligns with the calculated minimum thermodynamic equilibrium at atmospheric pressure. In addition, they reveal that the limited NOx production in the large reactor results from the contracted nature of the plasma. To solve this limitation, we let the large reactor operate in so-called torch configuration. Indeed, the latter enhances the NOx concentrations compared to the pin-to-pin configuration, yielding a PR of 80 g h-1 at an EC of 2.9 MJ mol-1 and NOx concentration of 0.31%. This illustrates the importance of reactor design in upscaling. With the focus on feasibility evaluation of scaling-up plasma-based nitrogen fixation by combined experiments and thermodynamic modelling, we aim to tackle the challenge of design and development of an energy-efficient and scaled-up plasma reactor. |
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Wos |
001203657700001 |
Publication Date |
2024-04-11 |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:205435 |
Serial |
9155 |
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Permanent link to this record |
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Author |
Janssens, K.; Bogaerts, A.; van Grieken, R. |
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Title |
Colloquium Spectroscopicum Internationale 34, Antwerp, Belgium, 4-9 September 2005: preface |
Type |
Editorial |
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Year |
2006 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
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Volume |
70 |
Issue |
5 |
Pages |
907-908 |
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Keywords |
Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Publisher |
Pergamon |
Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000242871900001 |
Publication Date |
2006-11-01 |
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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 |
0039-9140; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4.162 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.162; 2006 IF: 2.810 |
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Call Number |
UA @ lucian @ c:irua:61094 |
Serial |
392 |
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Permanent link to this record |
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Author |
Kolev, S.; Paunska, T.; Trenchev, G.; Bogaerts, A. |
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Title |
Modeling the CO2 dissociation in pulsed atmospheric-pressure discharge |
Type |
P1 Proceeding |
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Year |
2020 |
Publication |
Technologies |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
012007 |
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Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
CO2 dissociation and its subsequent conversion into added-value chemicals is a promising strategy for recycling CO2 gas into reusable products. One of the possible methods is direct plasma-induced dissociation. In this work we study the efficiency of CO2 dissociation in pulsed atmospheric-pressure gas discharge between two conducting electrodes by a 0-D numerical plasma model. The purpose of the study is to provide results on the optimal conditions of CO2 conversion with respect to the energy efficiency and dissociation by varying the maximum power density value and the pulse length. The power density is directly related to the discharge current and the reduced electric field in the discharge. We consider pulse lengths in the range from hundreds of nanosecond up to milliseconds. The results obtained show that the dissociation degree and energy efficiency are sensitive to the pulse length (duration) and the power density, so that a considerable improvement of the discharge performance can be achieved by fine-tuning these parameters. The study is intended to provide guidance in designing an experimental set-up and a power supply with the characteristics necessary to achieve optimal conversion. |
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Wos |
000593712900007 |
Publication Date |
2020-06-03 |
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Abbreviated Series Title |
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Series Volume |
1492 |
Series Issue |
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Edition |
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ISSN |
1742-6588; 1742-6596 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174447 |
Serial |
6769 |
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Permanent link to this record |
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Author |
Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. |
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Title |
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
128 |
Issue |
21 |
Pages |
8611-8620 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA)
density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface
reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption
and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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Place of Publication |
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Wos |
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Publication Date |
2024-05-30 |
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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 |
1932-7447 |
ISBN |
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Additional Links |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9248 |
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Permanent link to this record |
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Author |
Michiels, R.; Gerrits, N.; Neyts, E.; Bogaerts, A. |
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Title |
Plasma Catalysis Modeling: How Ideal Is Atomic Hydrogen for Eley–Rideal? |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
128 |
Issue |
27 |
Pages |
11196-11209 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma catalysis is an emerging technology, but a lot of questions about the underlying surface mechanisms remain unanswered. One of these questions is how important Eley−Rideal (ER) reactions are, next to Langmuir−Hinshelwood reactions. Most plasma catalysis kinetic models predict ER reactions to be important and sometimes even vital for the surface chemistry. In this work, we take a critical look at how ER reactions involving H radicals are incorporated in kinetic models describing CO2 hydrogenation and NH3 synthesis. To this end, we construct potential energy surface (PES) intersections, similar to elbow plots constructed for dissociative chemisorption. The results of the PES intersections are in agreement with ab initio molecular dynamics (AIMD) findings in literature while being computationally much cheaper. We find that, for the reactions studied here, adsorption is more probable than a reaction via the hot atom (HA) mechanism, which in turn is more probable than a reaction via the ER mechanism. We also conclude that kinetic models of plasma-catalytic systems tend to overestimate the importance if ER reactions. Furthermore, as opposed to what is often assumed in kinetic models, the choice of catalyst will influence the ER reaction probability. Overall, the description of ER reactions is too much “ideal” in models. Based on our indings, we make a number of recommendations on how to incorporate ER reactions in kinetic models to avoid overestimation of their importance. |
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Wos |
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Publication Date |
2024-07-11 |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1114921N ; Horizon 2020 Framework Programme, 810182 ; |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9251 |
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Permanent link to this record |
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Author |
Gerrits, N.; Jackson, B.; Bogaerts, A. |
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Title |
Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
The Journal of Physical Chemistry Letters |
Abbreviated Journal |
J. Phys. Chem. Lett. |
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Volume |
15 |
Issue |
9 |
Pages |
2566-2572 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations. |
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Place of Publication |
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Wos |
001177959900001 |
Publication Date |
2024-03-07 |
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Series Editor |
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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 |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
5.7 |
Times cited |
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Open Access |
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Notes |
Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. |
Approved |
Most recent IF: 5.7; 2024 IF: 9.353 |
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Call Number |
PLASMANT @ plasmant @c:irua:204818 |
Serial |
9114 |
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Permanent link to this record |