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Article: First principles investigation of the surface stability and equilibrium morphology of MoO3

TitleFirst principles investigation of the surface stability and equilibrium morphology of MoO3
Authors
KeywordsEquilibrium morphology
First-principles
MoO 3
Surface energy
Issue Date2019
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/apsusc
Citation
Applied Surface Science, 2019, v. 467-468, p. 753-759 How to Cite?
AbstractThe surface stability and equilibrium morphology of MoO 3 were investigated by the first principles calculations. The thermodynamic energies of the stoichiometric surfaces of MoO 3 are in the order (0 1 0) < (1 0 1) < (0 0 1) < (1 0 0). It is found that the (0 1 0) surface has a lowest surface energy, which agrees well with the previous calculations. The energies of the non-stoichiometric surfaces were evaluated as functions of temperature and oxygen partial pressure. The results show that the energies of Mo-terminated surfaces decrease with temperatures, and increase with oxygen partial pressures, while the energies of O-terminated surfaces show the opposite rule. The equilibrium morphology of MoO 3 was predicted by using the Gibbs-Wulff model, and then was compared with the other's experiments and theoretical results. © 2018 Elsevier B.V.
Persistent Identifierhttp://hdl.handle.net/10722/279300
ISSN
2019 Impact Factor: 6.182
2015 SCImago Journal Rankings: 0.930
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorSun, S-
dc.contributor.authorZhu, J-
dc.contributor.authorGu, S-
dc.contributor.authorLi, X-
dc.contributor.authorLei, W-
dc.contributor.authorJiang, Y-
dc.contributor.authorYi, D-
dc.contributor.authorChen, G-
dc.date.accessioned2019-10-25T13:53:03Z-
dc.date.available2019-10-25T13:53:03Z-
dc.date.issued2019-
dc.identifier.citationApplied Surface Science, 2019, v. 467-468, p. 753-759-
dc.identifier.issn0169-4332-
dc.identifier.urihttp://hdl.handle.net/10722/279300-
dc.description.abstractThe surface stability and equilibrium morphology of MoO 3 were investigated by the first principles calculations. The thermodynamic energies of the stoichiometric surfaces of MoO 3 are in the order (0 1 0) < (1 0 1) < (0 0 1) < (1 0 0). It is found that the (0 1 0) surface has a lowest surface energy, which agrees well with the previous calculations. The energies of the non-stoichiometric surfaces were evaluated as functions of temperature and oxygen partial pressure. The results show that the energies of Mo-terminated surfaces decrease with temperatures, and increase with oxygen partial pressures, while the energies of O-terminated surfaces show the opposite rule. The equilibrium morphology of MoO 3 was predicted by using the Gibbs-Wulff model, and then was compared with the other's experiments and theoretical results. © 2018 Elsevier B.V.-
dc.languageeng-
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/apsusc-
dc.relation.ispartofApplied Surface Science-
dc.subjectEquilibrium morphology-
dc.subjectFirst-principles-
dc.subjectMoO 3-
dc.subjectSurface energy-
dc.titleFirst principles investigation of the surface stability and equilibrium morphology of MoO3-
dc.typeArticle-
dc.identifier.emailChen, G: ghchen@hku.hk-
dc.identifier.authorityChen, G=rp00671-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.apsusc.2018.10.162-
dc.identifier.scopuseid_2-s2.0-85055753444-
dc.identifier.hkuros308217-
dc.identifier.volume467-468-
dc.identifier.spage753-
dc.identifier.epage759-
dc.identifier.isiWOS:000451023500088-
dc.publisher.placeNetherlands-

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