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

doi:10.1039/c4ra01224k

CH_x 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 journal › Article › peer-review

15 Citations (Scopus)

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.

Original language	English
Pages (from-to)	12245-12251
Number of pages	7
Journal	RSC Advances
Volume	4
Issue number	24
DOIs	https://doi.org/10.1039/c4ra01224k
Publication status	Published - 2014
Externally published	Yes

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)

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AU - Piccinin, Simone

AU - Delley, Bernard

AU - Traversa, Enrico

AU - Stampfl, Catherine

PY - 2014

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AB - 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.

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

Abstract

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