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

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

Research output: Contribution to journalArticle

19 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)11-19
Number of pages9
JournalSurface Science
Volume415
Issue number1-2
StatePublished - Sep 30 1998

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Discrete Fourier transforms
Adsorption
adsorption
plane waves
dissociation
configurations
interactions
energy

Keywords

  • Chemisorption
  • Density functional theory
  • Nitric oxide
  • Rhodium

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Liao, D., Glassford, K. M., Ramprasad, R., & Adams, J. (1998). DFT-LDA study of NO adsorption on Rh(110) surface. Surface Science, 415(1-2), 11-19.

DFT-LDA study of NO adsorption on Rh(110) surface. / Liao, D.; Glassford, K. M.; Ramprasad, R.; Adams, James.

In: Surface Science, Vol. 415, No. 1-2, 30.09.1998, p. 11-19.

Research output: Contribution to journalArticle

Liao, D, Glassford, KM, Ramprasad, R & Adams, J 1998, 'DFT-LDA study of NO adsorption on Rh(110) surface', Surface Science, vol. 415, no. 1-2, pp. 11-19.
Liao D, Glassford KM, Ramprasad R, Adams J. DFT-LDA study of NO adsorption on Rh(110) surface. Surface Science. 1998 Sep 30;415(1-2):11-19.
Liao, D. ; Glassford, K. M. ; Ramprasad, R. ; Adams, James. / DFT-LDA study of NO adsorption on Rh(110) surface. In: Surface Science. 1998 ; Vol. 415, No. 1-2. pp. 11-19.
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