Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces

M. E. Pronsato, C. Pistonesi, A. Juan, A. P. Farkas, L. Bugyi, F. Solymosi

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

We have studied the effect of K on the adsorption and dissociation of methyl iodide on the β-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface.

Original languageEnglish
Pages (from-to)2798-2804
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number6
DOIs
Publication statusPublished - Feb 17 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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