National Natural Science Foundation of Chinahttp://dx.doi.org/10.13039/501100001809 [2022YFA1602602]; National Key R&D Program of the MOST of China [2022JJ30553]; Provincial Natural Science Foundation of Hunan [21A0080, 21B0128]; Scientific Research Fund of Hunan Provincial Education Department [12304091]; National Natural Science Foundation of China [2018TP1010]; Hunan Key Laboratory of Two-Dimensional Materials [2023RZ002, 2023Y38]; Research Project of Wuhan Polytechnic University
机构署名：
本校为通讯机构
院系归属：
电气与电子工程学院
摘要：
Two-dimensional transition metal disulfides (TMDs) heterojunction is a very promising non-precious metal catalyst that has been widely used as a catalyst for hydrogen evolution reactions. In this paper, the effects of different positions of Se vacancies on the electronic structure and hydrogen evolution reaction electrocatalyst of MoSe2/WSe2 heterojunction are investigated by first-principles calculations. After the introduction of vacancy, defect states appear between the conduction band bottom and the Fermi energy level of the heterojunction. This is more favorable for the electron transfer ...
