Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies
Date
2015
Authors
Gao, G.
Jiao, Y.
Ma, F.
Jiao, Y.
Waclawik, E.
Du, A.
Editors
Advisors
Journal Title
Journal ISSN
Volume Title
Type:
Journal article
Citation
Physical Chemistry Chemical Physics, 2015; 17(46):31140-31144
Statement of Responsibility
Guoping Gao, Yan Jiao, Fengxian Ma, Yalong Jiao, Eric Waclawik and Aijun Du
Conference Name
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.
School/Discipline
Dissertation Note
Provenance
Description
Access Status
Rights
This journal is © the Owner Societies 2015