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dc.contributor.authorAtaca, C.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T09:46:49Z
dc.date.available2016-02-08T09:46:49Z
dc.date.issued2012en_US
dc.identifier.issn0020-7136
dc.identifier.urihttp://hdl.handle.net/11693/21476
dc.description.abstractBased on first-principles density functional theory and finite temperature molecular dynamics calculations, we predict that H 2O can be dissociated into its constituents O and H at specific vacancy defects of single-layer MoS 2 honeycomb structure, which subsequently are bound to fourfolded Mo and twofolded S atoms surrounding the vacancy, respectively. This exothermic and spontaneous process occurs, since the electronegativity and ionization energy of Mo are smaller than those of H. Once desorbed from twofolded S atoms, H atoms migrate readily on the MoS 2 surface and eventually form free H 2 molecules to be released from the surface. Present results are critical for acquiring clean and sustainable energy from hydrogen. © 2012 American Physical Society.en_US
dc.language.isoEnglishen_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.85.195410en_US
dc.titleDissociation of H2O at the vacancies of single-layer MoS2en_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.citation.spage195410-1en_US
dc.citation.epage195410-6en_US
dc.citation.volumeNumber85en_US
dc.citation.issueNumber19en_US
dc.identifier.doi10.1103/PhysRevB.85.195410en_US
dc.publisherAmerican Physical Societyen_US
dc.contributor.bilkentauthorÇıracı, Salim
dc.identifier.eissn1097-0215
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860en_US


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