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

Gao, Guoping, Jiao, Yan, Ma, Fengxian, Jiao, Yalong, Waclawik, Eric, & Du, Aijun (2015) Carbon nanodot decorated graphitic carbon nitride: New insights into the enhanced photocatalytic water splitting from ab initio studies. Physical Chemistry Chemical Physics, 17, pp. 31140-31144.

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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.

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ID Code: 90154
Item Type: Journal Article
Refereed: Yes
DOI: 10.1039/C5CP05512A
ISSN: 1463-9084
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > Schools > School of Civil Engineering & Built Environment
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2015 Royal Society of Chemistry
Deposited On: 12 Nov 2015 00:20
Last Modified: 21 Apr 2016 01:49

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