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https://hdl.handle.net/2440/100001
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Type: | Journal article |
Title: | Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies |
Author: | Gao, G. Jiao, Y. Ma, F. Jiao, Y. Waclawik, E. Du, A. |
Citation: | Physical Chemistry Chemical Physics, 2015; 17(46):31140-31144 |
Publisher: | Royal Society of Chemistry |
Issue Date: | 2015 |
ISSN: | 1463-9076 1463-9084 |
Statement of Responsibility: | Guoping Gao, Yan Jiao, Fengxian Ma, Yalong Jiao, Eric Waclawik and Aijun Du |
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. |
Rights: | This journal is © the Owner Societies 2015 |
DOI: | 10.1039/c5cp05512a |
Grant ID: | http://purl.org/au-research/grants/arc/DP110101239 http://purl.org/au-research/grants/arc/DP130102420 |
Published version: | http://dx.doi.org/10.1039/c5cp05512a |
Appears in Collections: | Aurora harvest 3 Mechanical Engineering publications Mechanical Engineering reports |
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