A density functional theory study on the interaction between chemisorbed CO and S on Rh(111)

CJ Zhang, P Hu*, MH Lee

*Corresponding author for this work

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Abstract

Density functional theory calculations are carried out for Rh(111)-p(2 x 2)-CO, Rh(111)-p(2 x 2)-S, Rh(111)-p(2 x 2)-(S + CO), Rh(111)-p(3 x 3)-CO, Rh(111)-p(3 x 3)-S and Rh(111)-p(3 x 3)-(S + CO), aiming to shed some light on the S poisoning effect. Geometrical structures of these systems are optimized and chemisorption energies are determined. The presence of S does not significantly influence the geometrical structure and chemisorption energy of CO and vice versa, which strongly suggests that the interaction between CO and S on the Rh(111) surface is mainly short-range in nature. The long range electronic effect for the dramatic attenuation of the CO methanation activity by sulfur is likely to be incorrect. It is suggested that an ensemble effect may be dominant in the catalytic deactivation. (C) 1999 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)305-315
Number of pages11
JournalSurface Science
Volume432
Issue number3
Publication statusPublished - 20 Jul 1999

Keywords

  • carbon monoxide
  • density functional calculations
  • poisoning effects
  • rhodium
  • sulfur
  • CARBON-MONOXIDE ADSORPTION
  • ELECTRONIC-STRUCTURE
  • TENSOR LEED
  • SURFACE
  • SULFUR
  • PROMOTION
  • DISSOCIATION
  • COADSORPTION
  • ABSORPTION
  • MECHANISM

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