期刊
CHEMICAL ENGINEERING JOURNAL
卷 417, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.cej.2020.127956
关键词
Carbon nitride; Electron interlayer transfer; Microstructure design; Density functional theory; Hydrogen production
资金
- National Key Research and Development Program of China [2018YFB1502700]
- Provincial Nature Science Foundation of Sichuan [2017CC0017, 2018FZ0105, 2019YJ0025]
- Research and Development Program of Chengdu [2019-YF05-01193-SN]
This study reveals the effect mechanism of PCN nanotube structure on interlayer transport of photogenerated electrons through density functional theory calculations and experimental verification, confirming its enhancement in photogenerated carrier separation and hydrogen production performance.
The microstructure design of polymeric carbon nitride (PCN) has been proved to promote the interlayer transport of photogenerated electron, but its influence mechanism is still not unequivocal. Herein, based on the PCN nanotube model with actual thickness, we proposed a novel mechanism by density functional theory (DFT) calculation, which explained the effect of the nanotube structure of photogenerated electron interlayer transport. The calculation results revealed that the bending layers with different curvatures in PCN nanotubes has a varying energy band structure, so there was a phenomenon of energy band interleaving between the layers. Moreover, the generated built-in electric field can drive the transport of photogenerated electron between layers. On the basis of theoretical calculations, PCN nanotubes were synthesized by a typical supramolecular assembly method. As expected, the results were consistent with the calculated results. The synthesized PCN nanotube sample exhibited improved photogenerated carrier separation capabilities, significantly changed band structure, and enhanced hydrogen production performance under visible light (4.35 mmol.g(-1).h(-1)), which was 15.76 times higher than that of layered bulk PCN. The current work can provide new insights into the specific mechanism of the photogenerated electron interlayer transfer for microstructure design.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据