Abstract
| Original language | English |
|---|---|
| Title of host publication | Computational science - ICCS2001 : proceedings international conference, San Francisco CA, USA, May 28-30, 2001 Part I |
| Editors | V.N. Alexandrov, J.J. Dongarra, B.A. Juliano, R.S. Renner, C.J.K. Tan |
| Place of Publication | Berlin |
| Publisher | Springer |
| Pages | 531-540 |
| ISBN (Print) | 3-540-42232-3 |
| DOIs | |
| Publication status | Published - 2001 |
Publication series
| Name | Lecture Notes in Computer Science |
|---|---|
| Volume | 2073 |
| ISSN (Print) | 0302-9743 |
Fingerprint
Cite this
}
Ab-initio kinetics of heterogeneous catalysis : NO+N+O/Rh(111). / Jansen, A.P.J.; Hermse, C.G.M.; Frechard, F.G.; Lukkien, J.J.
Computational science - ICCS2001 : proceedings international conference, San Francisco CA, USA, May 28-30, 2001 Part I. ed. / V.N. Alexandrov; J.J. Dongarra; B.A. Juliano; R.S. Renner; C.J.K. Tan. Berlin : Springer, 2001. p. 531-540 (Lecture Notes in Computer Science; Vol. 2073).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review
TY - GEN
T1 - Ab-initio kinetics of heterogeneous catalysis : NO+N+O/Rh(111)
AU - Jansen, A.P.J.
AU - Hermse, C.G.M.
AU - Frechard, F.G.
AU - Lukkien, J.J.
PY - 2001
Y1 - 2001
N2 - We show that advances in two fields of computational chemistry, Dynamic Monte Carlo simulations and Density-Functional Theory calculations, are now making it possible to do ab-initio kinetics of realistic surface reactions. We present results of simulations of Temperature-Programmed Desorption experiments of NO reduction to N2 and O2 on the Rh(111) surface. Kinetic parameters were obtained from Density- Functional Theory calculations with the Generalized Gradient Approximation, making this one of the first, and up till now the most complex, example of ab-initio kinetics in heterogeneous catalysis. Top, hcp, and fcc sites are all involved and also lateral interactions are necessary to understand the kinetics of this system.
AB - We show that advances in two fields of computational chemistry, Dynamic Monte Carlo simulations and Density-Functional Theory calculations, are now making it possible to do ab-initio kinetics of realistic surface reactions. We present results of simulations of Temperature-Programmed Desorption experiments of NO reduction to N2 and O2 on the Rh(111) surface. Kinetic parameters were obtained from Density- Functional Theory calculations with the Generalized Gradient Approximation, making this one of the first, and up till now the most complex, example of ab-initio kinetics in heterogeneous catalysis. Top, hcp, and fcc sites are all involved and also lateral interactions are necessary to understand the kinetics of this system.
U2 - 10.1007/3-540-45545-0_62
DO - 10.1007/3-540-45545-0_62
M3 - Conference contribution
SN - 3-540-42232-3
T3 - Lecture Notes in Computer Science
SP - 531
EP - 540
BT - Computational science - ICCS2001 : proceedings international conference, San Francisco CA, USA, May 28-30, 2001 Part I
A2 - Alexandrov, V.N.
A2 - Dongarra, J.J.
A2 - Juliano, B.A.
A2 - Renner, R.S.
A2 - Tan, C.J.K.
PB - Springer
CY - Berlin
ER -