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

Handle URI:
http://hdl.handle.net/10754/563186
Title:
CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation
Authors:
Fronzi, Marco; Piccinin, Simone; Delley, Bernard T.; Traversa, Enrico ( 0000-0001-6336-941X ) ; Stampfl, Catherine M.
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Solar and Photovoltaic Engineering Research Center (SPERC); Materials for Energy Conversion and Storage (MECS) Lab
Publisher:
Royal Society of Chemistry (RSC)
Journal:
RSC Advances
Issue Date:
2014
DOI:
10.1039/c4ra01224k
ARXIV:
arXiv:1309.5177
Type:
Article
ISSN:
20462069
Sponsors:
The 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.
Additional Links:
http://arxiv.org/abs/arXiv:1309.5177v4
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorFronzi, Marcoen
dc.contributor.authorPiccinin, Simoneen
dc.contributor.authorDelley, Bernard T.en
dc.contributor.authorTraversa, Enricoen
dc.contributor.authorStampfl, Catherine M.en
dc.date.accessioned2015-08-03T11:37:44Zen
dc.date.available2015-08-03T11:37:44Zen
dc.date.issued2014en
dc.identifier.issn20462069en
dc.identifier.doi10.1039/c4ra01224ken
dc.identifier.urihttp://hdl.handle.net/10754/563186en
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.en
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.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://arxiv.org/abs/arXiv:1309.5177v4en
dc.titleCHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigationen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.contributor.departmentMaterials for Energy Conversion and Storage (MECS) Laben
dc.identifier.journalRSC Advancesen
dc.contributor.institutionDepartment of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Japanen
dc.contributor.institutionCNR-IOM Democritos, C/o SISSA, via Bonomea 265, I-34136 Trieste, Italyen
dc.contributor.institutionPaul-Scherrer-Institut, CH-5232 Villigen PSI, Switzerlanden
dc.contributor.institutionSchool of Physics, University of Sydney, Sydney, NSW 2006, Australiaen
dc.identifier.arxividarXiv:1309.5177en
kaust.authorTraversa, Enricoen
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