CO oxidation and NO reduction on metal surfaces: density functional theory investigations

Z.P. Liu, Peijun Hu

Research output: Contribution to journalArticlepeer-review

66 Citations (Scopus)

Abstract

This article reviews the accumulated theoretical results, in particular density functional theory calculations, on two catalytic processes, CO oxidation and NO reduction on metal surfaces. Owing to their importance in automotive emission control, these two reactions have generated a lot of interest in the last 20 years. Here the pathways and energetics of the involved elementary reactions under different catalytic conditions are described in detail and the understanding of the reactions is generalized. It is concluded that density functional theory calculations can be applied to catalysis to elucidate mechanisms of complex surface reactions and to understand the electronic structure of chemical processes in general. The achieved molecular knowledge of chemical reactions is certainly beneficial to new catalyst design.
Original languageEnglish
Pages (from-to)71-78
Number of pages8
JournalTopics in Catalysis
Volume28
Issue number1-4
Publication statusPublished - Apr 2004

ASJC Scopus subject areas

  • Catalysis
  • Chemistry (miscellaneous)
  • Physical and Theoretical Chemistry

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