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Issue 24, 2014
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CHx adsorption (x = 1–4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation

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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.

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

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Publication details

The article was received on 12 Feb 2014, accepted on 19 Feb 2014 and first published on 20 Feb 2014


Article type: Paper
DOI: 10.1039/C4RA01224K
Citation: RSC Adv., 2014,4, 12245-12251
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    CHx adsorption (x = 1–4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation

    M. Fronzi, S. Piccinin, B. Delley, E. Traversa and C. Stampfl, RSC Adv., 2014, 4, 12245
    DOI: 10.1039/C4RA01224K

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