Type-II CeO2(111)/hBN vdW heterojunction for enhanced photocatalytic hydrogen evolution: A first principles study |
| |
Authors: | Liang Xu Xin Huang Shixian Xiong Zhiyong Wang Bojun Peng Zongle Ma Jian Zeng Haotian Li Shuaihao Tang Zhengquan Li Ling-Ling Wang |
| |
Affiliation: | 1. Energy Materials Computing Center, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang, 330013, China;2. Jiangxi Provincial Key Laboratory for Simulation and Modelling of Particulate Systems, Jiangxi University of Science and Technology, Nanchang, 330013, China;3. College of Science, Guilin University of Technology, Guilin, 541004, China;4. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, School of Physics and Electronics, Hunan University, Changsha, 410082, China |
| |
Abstract: | Researches on environmentally friendly semiconductor photocatalysts for efficient photocatalytic hydrogen evolution have important practical significance. Here, using first-principles calculations, the CeO2(111)/hBN heterojunction was conceived. The influence of the interface effect on the structural, electronic and optical properties of the heterojunction was investigated in detail. The band gap of the heterojunction is smaller than the two individual components and forms a type-II heterojunction, improving the photocatalytic activity. Furthermore, by doping two C atoms, the band gap of heterojunction was further narrowed. Both the oxidation and reduction potential of CeO2(111)/hBN heterojunction meet the requirements of water splitting and has certain advantages over other photocatalysts in the ability for photocatalytic hydrogen evolution. The study revealed the possible mechanism of CeO2(111) and hBN monolayers compositing to facilitate photocatalysis and hydrogen evolution ability, which may provide a possible reference direction for the practical design of more high-quality semiconductor photocatalysts. |
| |
Keywords: | First-principles hBN Heterojunction Photocatalyst |
本文献已被 ScienceDirect 等数据库收录! |
|