Effects of strain on PdZn(1 0 0) for methoxide decomposition : A DFT study

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Xiang Li
  • Rern Jern Lim
  • Jong Min Lee
  • Xin Wang
  • Kok Hwa Lim

Detail(s)

Original languageEnglish
Pages (from-to)296-301
Journal / PublicationJournal of Molecular Catalysis A: Chemical
Volume393
Publication statusPublished - 1 Nov 2014
Externally publishedYes

Abstract

Density functional theory has been used to systematically investigate the adsorption of methoxide and its decomposed intermediates (i.e. H, O, CH 3 and CH2O) as well as methoxide decomposition reaction on strained PdZn(1 0 0) surfaces. The reaction and activation energies of methoxide CH and CO bond breaking process showed that expansive strain increased the activity of the PdZn(1 0 0) surface toward methoxide decomposition, but reduced its selectivity. © 2014 Elsevier B.V.

Research Area(s)

  • Decomposition, DFT, Methanol, PdZn, Strain

Bibliographic Note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Citation Format(s)

Effects of strain on PdZn(1 0 0) for methoxide decomposition: A DFT study. / Li, Xiang; Lim, Rern Jern; Lee, Jong Min et al.
In: Journal of Molecular Catalysis A: Chemical, Vol. 393, 01.11.2014, p. 296-301.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review