General trends in the barriers of catalytic reactions on transition metal surfaces

Z.P. Liu, Peijun Hu

Research output: Contribution to journalArticle

127 Citations (Scopus)

Abstract

A catalyst preparation by design is one of the ultimate goals in chemistry. The first step towards this goal is to understand the origin of reaction barriers. In this study, we have investigated several catalytic reactions on some transition metal surfaces, using density functional theory. All the reaction barriers have been determined. By detailed analyses we obtain some insight into the reaction barrier. Each barrier is related to (i) the potential energy surface of reactants on the surface, (ii) the total chemisorption energy of reactants, and (iii) the metal d orbital occupancy and the reactant valency. (C) 2001 American Institute of Physics.
Original languageEnglish
Pages (from-to)4977-4980
Number of pages4
JournalJournal of Chemical Physics
Volume115
Issue number11
Publication statusPublished - 15 Sep 2001

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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