Recently, Zeng Jian, a 19th-level graduate student instructed by Associate Professor Xu Liang, director of the Center for Computing and Simulation of New Energy Materials in our institute, published in the international TOP journal Applied Surface Science (Division of Chinese Academy of Sciences, Materials Science: Membrane Zone 1, The research result "defect-engineered 2d/2dhbn/g-c3n4z-scheme heterojunctions with full visible-light absorption: efficient metal-free photo catalysts for hydrogen evolution" was selected as a 0.1% hot paper of ESI 0.1% Jiangxi University of Science and Technology is the first completion unit.
In this study, two-dimensional hBN/g-C3N4 nanocomposites with different defect types were discussed in detail by using the most advanced TDHF-HSE06 method, including c atom doping and natural point vacancy. We proved that Z-type van der Waals heterojunction with excellent photocatalytic performance can be constructed by defect induction. Compared with the defect-free hBN/g-C3N4, the defect-induced hBN/g-C3N4 heterojunction has better interface interaction, appropriate band gap and full visible light response. More importantly, its Z-band potential meets the requirement of redox potential of water complete decomposition in the range of PH=0-7. This study provides a deep theoretical analysis for the experiment, and also provides a new insight for the design of high-efficiency nonmetal-based photocatalyst.
In addition, associate professor Xu Liang is the correspondent author, and Zeng Jian, a 19th-level graduate student, is the first author. the research result "a novel design of SiH/CeO2 (111) van der waals type-ii heterojunction for water splitting" published in the internationally renowned journal physical chemistry chemical physics was selected as the ESI 1% highly cited paper. Jiangxi University of Science and Technology is the first completion unit.
1. https://www.sciencedirect.com/science/article/pii/S016943322100283X?
2.https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp05238h
