A first principles study of CH3 dehydrogenation on Ni(111)

A Michaelides, P Hu*

*Corresponding author for this work

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

Density functional theory with gradient corrections and spin polarization has been used to study the dehydrogenation of CH3 on Ni(111), a crucial step in many important catalytic reactions. The reaction, CH3(ads)--> CH2(ads)+H-(ads), is about 0.5 eV endothermic with an activation energy of more than 1 eV. The overall reaction pathway is rather intriguing. The C moiety translates from a hcp to a fcc site during the course of the reaction. The transition state of the reaction has been identified. The CH3 species is highly distorted, and both C and the active H are centered nearly on top of a row of Ni atoms with a long C-H bond length of 1.80 Angstrom. The local density of states coupled with examination of the real space distribution of individual quantum states has been used to analyze the reaction pathway. (C) 2000 American Institute of Physics. [S0021-9606(00)30218-5].

Original languageEnglish
Pages (from-to)8120-8125
Number of pages6
JournalJournal of Chemical Physics
Volume112
Issue number18
Publication statusPublished - 08 May 2000

Keywords

  • ELECTRONIC-STRUCTURE CALCULATIONS
  • TRANSITION-METAL SURFACES
  • DENSITY-FUNCTIONAL THEORY
  • METHYL-IODIDE
  • METHANE ACTIVATION
  • CHEMISORPTION
  • CHEMISTRY
  • DYNAMICS
  • PT(111)
  • NICKEL

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