DFT-LDA STUDY OF NO ADSORPTION ON RH(110) SURFACE

Authors
LIAO D GLASSFORD KM RAMPRASAD R ADAMS JB
Citation
D. Liao et al., DFT-LDA STUDY OF NO ADSORPTION ON RH(110) SURFACE, Surface science, 415(1-2), 1998, pp. 11-19
Citations number
52
Categorie Soggetti
Chemistry Physical
Journal title
Surface science → ACNP
ISSN journal
00396028
Volume
415
Issue
1-2
Year of publication
1998
Pages
11 - 19
Database
ISI
SICI code
0039-6028(1998)415:1-2<11:DSONAO>2.0.ZU;2-X
Abstract
We examine the interaction between NO and the Rh(110) surface using ab initio DFT-LDA pseudo-potential plane-wave total energy calculations. Four different adsorption sites for perpendicular NO are considered. The short-bridge site with linear NO is found to be the optimal adsorp tion configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO dissociation. (C) 1998 P ublished by Elsevier Science B.V. All rights reserved.