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

Marco Fronzi; Simone Piccinin; Bernard T. Delley; Enrico Traversa; Catherine M. Stampfl

doi:10.1039/c4ra01224k

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

Marco Fronzi, Simone Piccinin, Bernard T. Delley, Enrico Traversa, Catherine M. Stampfl

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15 Scopus citations

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.

Original language	English (US)
Pages (from-to)	12245
Journal	RSC Advances
Volume	4
Issue number	24
DOIs	https://doi.org/10.1039/c4ra01224k
State	Published - 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.

ASJC Scopus subject areas

General Chemical Engineering
General Chemistry

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10.1039/c4ra01224k

Cite this

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

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. {\textcopyright} 2014 The Royal Society of Chemistry.",

author = "Marco Fronzi and Simone Piccinin and Delley, {Bernard T.} and Enrico Traversa and Stampfl, {Catherine M.}",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.",

year = "2014",

doi = "10.1039/c4ra01224k",

language = "English (US)",

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pages = "12245",

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publisher = "ROYAL SOC CHEMISTRY",

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T1 - CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation

AU - Fronzi, Marco

AU - Piccinin, Simone

AU - Delley, Bernard T.

AU - Traversa, Enrico

AU - Stampfl, Catherine M.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.

PY - 2014

Y1 - 2014

N2 - 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.

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. © 2014 The Royal Society of Chemistry.

UR - http://hdl.handle.net/10754/563186

UR - http://arxiv.org/abs/arXiv:1309.5177v4

UR - http://www.scopus.com/inward/record.url?scp=84897715758&partnerID=8YFLogxK

U2 - 10.1039/c4ra01224k

DO - 10.1039/c4ra01224k

M3 - Article

SN - 2046-2069

VL - 4

SP - 12245

JO - RSC Advances

JF - RSC Advances

IS - 24

ER -

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

Abstract

Bibliographical note

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