Please use this identifier to cite or link to this item: https://doi.org/10.1088/1367-2630/17/1/013023
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dc.titleOrbital dependent interaction of quantum well states for catalytic water splitting
dc.contributor.authorDing, Z
dc.contributor.authorGao, S
dc.contributor.authorMeng, S
dc.date.accessioned2020-10-26T06:52:28Z
dc.date.available2020-10-26T06:52:28Z
dc.date.issued2015
dc.identifier.citationDing, Z, Gao, S, Meng, S (2015). Orbital dependent interaction of quantum well states for catalytic water splitting. New Journal of Physics 17 : 13023. ScholarBank@NUS Repository. https://doi.org/10.1088/1367-2630/17/1/013023
dc.identifier.issn1367-2630
dc.identifier.urihttps://scholarbank.nus.edu.sg/handle/10635/180088
dc.description.abstractOrientational dependence of catalytic activity for water splitting reaction on a two-dimensional gold cluster supported on MgO/Ag(001) has been identified using first-principles calculations. Strong oscillations are found in water adsorption energy, the dissociation barrier, and the binding energy of the dissociated H atom, with two different orientational patterns. These two patterns correlate with the wavefunction symmetry of frontier orbitals of selected quantum well states (QWSs). This finding reveals a new aspect of orbital symmetry in catalytic reactions without involving changes in the shape or size of the atomic cluster, and is promising for potential applications in chemical reactions using the orbital degree of freedom of QWSs. © 2015 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.
dc.publisherInstitute of Physics Publishing
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.sourceUnpaywall 20201031
dc.subjectBinding energy
dc.subjectCalculations
dc.subjectCatalysis
dc.subjectCatalyst activity
dc.subjectDegrees of freedom (mechanics)
dc.subjectMagnesia
dc.subjectQuantum theory
dc.subjectFirst-principles calculation
dc.subjectGold clusters
dc.subjectOrbital degree of freedom
dc.subjectOrbital symmetries
dc.subjectOrientational dependence
dc.subjectQuantum-well state
dc.subjectWater splitting
dc.subjectWater splitting reactions
dc.subjectSemiconductor quantum wells
dc.typeArticle
dc.contributor.departmentCENTRE FOR ADVANCED 2D MATERIALS
dc.description.doi10.1088/1367-2630/17/1/013023
dc.description.sourcetitleNew Journal of Physics
dc.description.volume17
dc.description.page13023
dc.published.statePublished
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