Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation

A Michaelides*, P Hu, A Alavi

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

In the catalytic hydrogenation of hydrocarbons, subsurface hydrogen is known experimentally to be much more reactive than surface hydrogen. We use density functional theory to identify low-energy pathways for the hydrogenation of methyl adsorbed on Ni(111) by surface and subsurface hydrogen. The metastability of subsurface hydrogen with respect to chemisorbed hydrogen is mainly responsible for the low activation barrier for subsurface reactions. (C) 1999 American Institute of Physics.

Original languageEnglish
Pages (from-to)1343-1345
Number of pages3
JournalJournal of Chemical Physics
Volume111
Issue number4
Publication statusPublished - 22 Jul 1999

Keywords

  • BULK HYDROGEN
  • NI(111)
  • APPROXIMATION
  • CHEMISORPTION
  • ETHYLENE
  • SURFACE
  • ENERGY
  • CH3

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