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

Marco Fronzi, Simone Piccinin, Bernard Delley, Enrico Traversa, Catherine Stampfl

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)12245-12251
Number of pages7
JournalRSC Advances
Issue number24
Publication statusPublished - 2014
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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