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The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

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dc.contributor.authorLe, Jiabo
dc.contributor.authorCuesta Ciscar, Angel
dc.contributor.authorCheng, Jun
dc.contributor.institutionUniversity of Aberdeen.Natural & Computing Sciencesen
dc.contributor.institutionUniversity of Aberdeen.Energyen
dc.contributor.institutionUniversity of Aberdeen.Centre for Energy Transitionen
dc.contributor.institutionUniversity of Aberdeen.Chemistryen
dc.date.accessioned2018-09-10T08:11:36Z
dc.date.available2018-09-10T08:11:36Z
dc.date.embargoedUntil2018-09-09
dc.date.issued2018-06-15
dc.descriptionJ. Le thanks the College of Physical Sciences, University of Aberdeen for a PhD studentship. Calculations were performed on ARCHER, the UK’s high end computing resource, as part of a grant to the UKCP consortium, and on the computing cluster Maxwell at the University of Aberdeen. J. C. is grateful for funding support by the National Natural Science Foundation of China (Grants No. 21373166 and 21621091), and the Thousand Youth Talents Program of China.en
dc.description.statusPeer revieweden
dc.format.extent8
dc.format.extent2646398
dc.identifier107689238
dc.identifier34317f5e-4ba8-4af5-ba09-7a8badecdae6
dc.identifier85029228054
dc.identifier.citationLe, J, Cuesta Ciscar, A & Cheng, J 2018, 'The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics', Journal of Electroanalytical Chemistry, vol. 819, pp. 87-94. https://doi.org/10.1016/j.jelechem.2017.09.002en
dc.identifier.doi10.1016/j.jelechem.2017.09.002
dc.identifier.issn1572-6657
dc.identifier.otherORCID: /0000-0003-4243-1848/work/47846857
dc.identifier.urihttp://hdl.handle.net/2164/11060
dc.identifier.urlhttps://www.sciencedirect.com/science/article/pii/S1572665717306239en
dc.identifier.vol819en
dc.language.isoeng
dc.relation.ispartofJournal of Electroanalytical Chemistryen
dc.subjectmetal water interfaceen
dc.subjectDFTMDen
dc.subjectWater structureen
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleThe structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamicsen
dc.typeJournal articleen

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