Influence of coadsorbates on the NO dissociation on a rhodium(311) surface

被引：13

作者：

Inderwildi, OR

Lebiedz, D

Deutschmann, O

Warnatz, J

机构：

[1] Heidelberg Univ, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany

[2] Univ Karlsruhe, Inst Chem Technol & Polymer Chem, D-76131 Karlsruhe, Germany

来源：

CHEMPHYSCHEM | 2005年 / 6卷 / 12期

关键词：

density functional calculations; heterogeneous catalysis; nitrogen oxides; rhodium; surface chemistry;

D O I：

10.1002/cphc.200500222

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory (DFT) studies were performed to investigate the influence of coadsorbates on the nitrogen oxide dissociation on the vicinal rhodium(311) surface. This study amplifies prior studies on the dissociation of oxygen and nitrogen oxide on the (111) facet of rhodium. The influence of coadsorbates on the kinetic parameters and thermochemistry of the NO dissociation on Rh(311) was studied. In addition, the activation energy and thermochemistry of this reaction were determined as a function of oxygen preoccupation/initial coverage. Steric and electronic effects and their influence on the dissociation reaction were examined. The results are discussed in the face of an NOx dissociation catalyst system proposed by Nakatsuji.

引用

页码：2513 / 2521

页数：9

共 35 条

[1] Atomic beam diffraction and resonant scattering studies of clean Rh(311) and the c(1x1)H phase
Apel, R
Farias, D
Troger, H
Kirsten, E
Rieder, KH
[J]. SURFACE SCIENCE, 1996, 364 (03) : 303 - 311
[2] Adsorption and dissociation of NO on stepped Pt(533)
Backus, EHG
Eichler, A
Grecea, ML
Kleyn, AW
Bonn, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (16) : 7946 - 7954
[3] Comparison of 3D classical and quantum mechanical He scattering on Rh(311)
Balázs, E
Varga, G
Füstöss, L
[J]. SURFACE SCIENCE, 2001, 482 : 1145 - 1151
[4] A DFT study of the adsorption and dissociation of CO on Fe(100):: Influence of surface coverage on the nature of accessible adsorption states
Bromfield, TC
Ferré, DC
Niemantsverdriet, JW
[J]. CHEMPHYSCHEM, 2005, 6 (02) : 254 - 260
[5] DELOUISE LA, 1985, SURF SCI LETT, V159, pA462
[6] Modeling the partial oxidation of methane in a short-contact-time reactor
Deutschmann, O
Schmidt, LD
[J]. AICHE JOURNAL, 1998, 44 (11) : 2465 - 2477
[7] Atomic nitrogen on steps: A fast x-ray photoelectron spectroscopy study of the NO uptake on Rh(533), Rh(311), and Rh(111)
Esch, F
Baraldi, A
Comelli, C
Lizzit, S
Kiskinova, M
Cobden, PD
Nieuwenhuys, BE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (08) : 4013 - 4019
[8] Environmental catalysis
Garin, F
[J]. CATALYSIS TODAY, 2004, 89 (03) : 255 - 268
[9] GARIN F, 2003, APPL CATAL A-GEN, V222, P183
[10] Glebov LS, 2002, PETROL CHEM+, V42, P143

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