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dc.contributor.authorFronzi, Marco
dc.contributor.authorPiccinin, Simone
dc.contributor.authorDelley, Bernard T.
dc.contributor.authorTraversa, Enrico
dc.contributor.authorStampfl, Catherine M.
dc.date.accessioned2015-08-03T11:37:44Z
dc.date.available2015-08-03T11:37:44Z
dc.date.issued2014
dc.identifier.issn20462069
dc.identifier.doi10.1039/c4ra01224k
dc.identifier.urihttp://hdl.handle.net/10754/563186
dc.description.abstractWe 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.
dc.description.sponsorshipThe authors gratefully acknowledge support from the Australian Research Council (ARC), the Australian National Computational Infrastructure (NCI) and the Australian Center for Advanced Computing and Communication (AC3). MF expresses his gratitude to Jason Gao and Irina Holca for proofreading the manuscript.
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://arxiv.org/abs/arXiv:1309.5177v4
dc.titleCHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentMaterials for Energy Conversion and Storage (MECS) Lab
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalRSC Advances
dc.contributor.institutionDepartment of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Japan
dc.contributor.institutionCNR-IOM Democritos, C/o SISSA, via Bonomea 265, I-34136 Trieste, Italy
dc.contributor.institutionPaul-Scherrer-Institut, CH-5232 Villigen PSI, Switzerland
dc.contributor.institutionSchool of Physics, University of Sydney, Sydney, NSW 2006, Australia
dc.identifier.arxividarXiv:1309.5177
kaust.personTraversa, Enrico
dc.date.posted2013-09-20


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