CH<inf>x</inf> adsorption (x = 1-4) and thermodynamic stability on the CeO<inf>2</inf>(111) surface: A first-principles investigation

Fronzi, M; Piccinin, S; Delley, B; Traversa, E; Stampfl, C

CH<inf>x</inf> adsorption (x = 1-4) and thermodynamic stability on the CeO<inf>2</inf>(111) surface: A first-principles investigation

Fronzi, M

Piccinin, S Delley, B Traversa, E Stampfl, C

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Publication Type:: Journal Article
Citation:: RSC Advances, 2014, 4 (24), pp. 12245 - 12251
Issue Date:: 2014-03-11

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Field	Value	Language
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216	en_US
dc.contributor.author	Piccinin, S	en_US
dc.contributor.author	Delley, B	en_US
dc.contributor.author	Traversa, E	en_US
dc.contributor.author	Stampfl, C	en_US
dc.date.issued	2014-03-11	en_US
dc.identifier.citation	RSC Advances, 2014, 4 (24), pp. 12245 - 12251	en_US
dc.identifier.uri	http://hdl.handle.net/10453/118672
dc.description.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.	en_US
dc.relation.ispartof	RSC Advances	en_US
dc.relation.isbasedon	10.1039/c4ra01224k	en_US
dc.title	CH<inf>x</inf> adsorption (x = 1-4) and thermodynamic stability on the CeO<inf>2</inf>(111) surface: A first-principles investigation	en_US
dc.type	Journal Article
utslib.citation.volume	24	en_US
utslib.citation.volume	4	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	03 Chemical Sciences	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	24	en_US
pubs.publication-status	Published	en_US
pubs.volume	4	en_US

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.

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http://hdl.handle.net/10453/118672