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|dc.identifier.citation||Physical Chemistry Chemical Physics, 2015; 17(46):31140-31144||en|
|dc.description.abstract||Interfacing 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.||en|
|dc.description.statementofresponsibility||Guoping Gao, Yan Jiao, Fengxian Ma, Yalong Jiao, Eric Waclawik and Aijun Du||en|
|dc.publisher||Royal Society of Chemistry||en|
|dc.rights||This journal is © the Owner Societies 2015||en|
|dc.title||Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies||en|
|Appears in Collections:||Mechanical Engineering publications|
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