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 -