Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies

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dc.contributor.authorGao, G.
dc.contributor.authorJiao, Y.
dc.contributor.authorMa, F.
dc.contributor.authorJiao, Y.
dc.contributor.authorWaclawik, E.
dc.contributor.authorDu, A.
dc.date.issued2015
dc.description.abstractInterfacing carbon nanodots (C-dots) with graphitic carbon nitride (g-C3N4) produces a metal-free system that has recently demonstrated significant enhancement of photo-catalytic performance for water splitting into hydrogen [Science, 2015, 347, 970-974]. However, the underlying photo-catalytic mechanism is not fully established. Herein, we have carried out density functional theory (DFT) calculations to study the interactions between g-C3N4 and trigonal/hexagonal shaped C-dots. We find that hybrid C-dots/g-C3N4 can form a type-II van der Waals heterojunction, leading to significant reduction of band gap. The C-dot decorated g-C3N4 enhances the separation of photogenerated electron and hole pairs and the composite's visible light response. Interestingly, the band alignment of C-dots and g-C3N4 calculated by the hybrid functional method indicates that C-dots act as a spectral sensitizer in hybrid C-dots/g-C3N4 for water splitting. Our results offer new theoretical insights into this metal-free photocatalyst for water splitting.
dc.description.statementofresponsibilityGuoping Gao, Yan Jiao, Fengxian Ma, Yalong Jiao, Eric Waclawik and Aijun Du
dc.identifier.citationPhysical Chemistry Chemical Physics, 2015; 17(46):31140-31144
dc.identifier.doi10.1039/c5cp05512a
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.urihttp://hdl.handle.net/2440/100001
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.relation.granthttp://purl.org/au-research/grants/arc/DP110101239
dc.relation.granthttp://purl.org/au-research/grants/arc/DP130102420
dc.rightsThis journal is © the Owner Societies 2015
dc.source.urihttps://doi.org/10.1039/c5cp05512a
dc.titleCarbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies
dc.typeJournal article
pubs.publication-statusPublished

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