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dc.contributor.authorTang, Cheng
dc.contributor.authorZhang, Chunmei
dc.contributor.authorMatta, Sri Kasi
dc.contributor.authorJiao, Yalong
dc.contributor.authorOstrikov, Ken
dc.contributor.authorLiao, Ting
dc.contributor.authorKou, Liangzhi
dc.contributor.authorDu, Aijun
dc.date.accessioned2019-06-13T03:42:43Z
dc.date.available2019-06-13T03:42:43Z
dc.date.issued2018
dc.identifier.issn1932-7447
dc.identifier.doi10.1021/acs.jpcc.8b06622
dc.identifier.urihttp://hdl.handle.net/10072/385503
dc.description.abstractPhotocatalytic water splitting is a potential solution for energy and environmental problems. By using density functional theory method, here, we present an experimentally unexplored two-dimensional (2D) material, palladium thiophosphate (Pd3(PS4)2), as a promising photocatalyst for water splitting. 2D Pd3(PS4)2 is predicted to be exfoliated mechanically from the bulk phase and is dynamically stable. The calculated band gaps for mono-, bi-, and trilayered Pd3(PS4)2 are 2.81 eV (direct), 2.79 eV (indirect), and 2.70 eV (indirect), respectively. Moreover, their band edges straddle between the redox potentials of water. Thus, 2D Pd3(PS4)2 would be a promising photocatalyst for water splitting. Additionally, the strain has significant impact on light absorption and can further improve the photocatalytic capability. Our work expands the family of 2D materials and highlights a new interesting material for solar hydrogen production.
dc.description.peerreviewedYes
dc.languageEnglish
dc.publisherAMER CHEMICAL SOC
dc.relation.ispartofpagefrom21927
dc.relation.ispartofpageto21932
dc.relation.ispartofissue38
dc.relation.ispartofjournalJOURNAL OF PHYSICAL CHEMISTRY C
dc.relation.ispartofvolume122
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchChemical Sciences
dc.subject.fieldofresearchTechnology
dc.subject.fieldofresearchcode09
dc.subject.fieldofresearchcode03
dc.subject.fieldofresearchcode10
dc.titlePredicting New Two-Dimensional Pd-3(PS4)(2) as an Efficient Photocatalyst for Water Splitting
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.hasfulltextNo Full Text
gro.griffith.authorOstrikov, Kostya (Ken)


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