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Surface Science 415 (1998) 1119 DFTLDA study of NO adsorption on Rh(110) surface

Summary: Surface Science 415 (1998) 11­19
DFT­LDA study of NO adsorption on Rh(110) surface
D. Liao a,*, K.M. Glassford b, R. Ramprasad c, J.B. Adams d
a Department of Materials Science and Engineering, University of Illinois, Urbana, IL 61801, USA
b Molecular Simulations Incorporation, San Diego, CA 92121, USA
c Department of Physics and Astronomy, Albuquerque, NM 87131, USA
d Department of Chemical, Bio and Materials Engineering, Arizona State University, Tempe, AZ 85287, USA
Received 18 October 1997; accepted for publication 19 May 1998
We examine the interaction between NO and the Rh(110) surface using ab initio DFT­LDA 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 adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the
precursor to NO dissociation. © 1998 Published by Elsevier Science B.V. All rights reserved.
Keywords: Chemisorption; Density functional theory; Nitric oxide; Rhodium
1. Introduction crystallographic plane. NO adsorption and dissoci-
ation on Rh single-crystal surfaces has been the
Rhodium is one of the active ingredients of focus of several groups [3­18]. Although there are
three-way catalysts (TWCs) used in automotive several different mechanisms for NO reduction on
catalytic converters. Its primary role is in catalyz- the single crystal surface, the dissociation of NO
ing NO


Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University


Collections: Materials Science