Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies
作者： Guoping Gao , Yan Jiao , Fengxian Ma , Yalong Jiao , Eric Waclawik
DOI: 10.1039/C5CP05512A
关键词: Heterojunction 、 Nanotechnology 、 Chemical physics 、 Hybrid functional 、 Chemistry 、 Band gap 、 Graphitic carbon nitride 、 Water splitting 、 Density functional theory 、 Photocatalytic water splitting 、 Nanodot
摘要: Interfacing carbon nanodots (C-dots) with graphitic 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 mechanism is not fully established. Herein, we have carried out density functional theory (DFT) calculations to study interactions between g-C3N4 and trigonal/hexagonal shaped C-dots. We find hybrid C-dots/g-C3N4 can form type-II van der Waals heterojunction, leading reduction band gap. The C-dot decorated enhances separation photogenerated electron hole pairs composite's visible light response. Interestingly, alignment C-dots calculated by method indicates act as spectral sensitizer in splitting. Our results offer new theoretical insights this photocatalyst
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