CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation

Marco Fronzi, Simone Piccinin, Bernard T. Delley, Enrico Traversa, Catherine M. Stampfl

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study the geometries, energetics and electronic structures of various configurations of these molecules adsorbed on the surface in vacuum, and we extend the analysis to realistic environmental conditions. A phase diagram of the adsorbate-surface system is constructed and relevant transition phases are analyzed in detail, showing the conditions where partial oxidation of methane can occur. © 2014 The Royal Society of Chemistry.
Original languageEnglish (US)
Pages (from-to)12245
JournalRSC Advances
Volume4
Issue number24
DOIs
StatePublished - 2014

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

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