期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 9, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4929989
关键词
-
资金
- Vatenskapsradet (VR)
- Swedish Energy Agency
- STandUP for energy
- CIEN-CODI-Vicerrectoria de Investigacion-Universidad de Antioquia (Estrategia de Sostenibilidad)
First-principles quasi-particle theory has been employed to assess catalytic power of graphitic carbon nitride, g-C3N4, for solar fuel production. A comparative study between g-h-triazine and g-h-heptazine has been carried out taking also into account van der Waals dispersive forces. The band edge potentials have been calculated using a recently developed approach where quasi-particle effects are taken into account through the OW approximation First, it was found that the description of ground state properties such as cohesive and surface formation energies requires the proper treatment of dispersive interaction. Furthermore, through the analysis of calculated band-edge potentials, it is shown that g-h-triazine has high reductive power reaching the potential to reduce CO2 to formic acid, coplanar g-h-heptazine displays the highest thermodynamics force toward H2O/O-2 oxidation reaction, and corrugated g-h-heptazine exhibits a good capacity for both reactions. This rigorous theoretical study shows a route to further improve the catalytic performance of g-C3N4. (C) 2015 AIP Publishing LLC.
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