DFT-LDA study of NO adsorption on Rh(110) surface

D. Liao; K. M. Glassford; R. Ramprasad; James Adams

doi:10.1016/S0039-6028(98)00426-9

DFT-LDA study of NO adsorption on Rh(110) surface

D. Liao, K. M. Glassford, R. Ramprasad, James Adams

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

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 adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO dissociation.

Original language	English (US)
Pages (from-to)	11-19
Number of pages	9
Journal	Surface Science
Volume	415
Issue number	1-2
DOIs	https://doi.org/10.1016/S0039-6028(98)00426-9
State	Published - Sep 30 1998

Keywords

Chemisorption
Density functional theory
Nitric oxide
Rhodium

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/S0039-6028(98)00426-9

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title = "DFT-LDA study of NO adsorption on Rh(110) surface",

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 adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO dissociation.",

keywords = "Chemisorption, Density functional theory, Nitric oxide, Rhodium",

author = "D. Liao and Glassford, {K. M.} and R. Ramprasad and James Adams",

note = "Funding Information: This work was funded by the Department of Energy under contract DEFG02-91ER45439. We would like to acknowledge the National Center for Supercomputing Applications and the University of Illinois Materials Laboratory Center for Computation for providing computational resources. We are grateful to Dr. Norman Troullier (IBM) for sharing his code and stimulating discussions. We thank Dr. Rosei for helpful discussions.",

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T1 - DFT-LDA study of NO adsorption on Rh(110) surface

AU - Liao, D.

AU - Glassford, K. M.

AU - Ramprasad, R.

AU - Adams, James

N1 - Funding Information: This work was funded by the Department of Energy under contract DEFG02-91ER45439. We would like to acknowledge the National Center for Supercomputing Applications and the University of Illinois Materials Laboratory Center for Computation for providing computational resources. We are grateful to Dr. Norman Troullier (IBM) for sharing his code and stimulating discussions. We thank Dr. Rosei for helpful discussions.

PY - 1998/9/30

Y1 - 1998/9/30

N2 - 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 adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO dissociation.

AB - 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 adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO dissociation.

KW - Chemisorption

KW - Density functional theory

KW - Nitric oxide

KW - Rhodium

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JO - Surface Science

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ER -

DFT-LDA study of NO adsorption on Rh(110) surface

Abstract

Keywords

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