Theoretical studies of CO hydrogenation to methanol over Cu, Pd, and Pt metals

Chak Tong AU*, Tai Jin Zhou, Wu Jiang Lai

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

Theoretical studies of CO hydrogenation to methanol over Cu, Pd, and Pt metals have been carried out using a quasi-relativistic density-functional method. The metal surface is simulated by a M10 cluster model. Reaction energies for the elementary steps involved are determined. The activation energies are estimated by the analytic BOC-MP formula. The results support that these metals are active in CO hydrogenation to methanol. The rate-determining steps are shown to be different for the metals. The highest activation energies of reaction on the metals fall in the order Cu < Pd < Pt, which corresponds to the order of the catalytic activities of the metals in CO hydrogenation.

Original languageEnglish
Pages (from-to)147-151
Number of pages5
JournalCatalysis Letters
Volume62
Issue number2-4
DOIs
Publication statusPublished - Nov 1999

Scopus Subject Areas

  • Catalysis
  • Chemistry(all)

User-Defined Keywords

  • Amsterdam density-functional program
  • CO hydrogenation
  • Cu, Pd, and Pt metal clusters
  • Methanol synthesis
  • Quasi-relativistic density-functional method

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