Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer

• Published in: Applied surface science Vol. 563; p. 150388
• Main Authors: Xiao, Chengwei, Sa, Rongjian, Cui, Zhitao, Gao, Shuaishuai, Du, Wei, Sun, Xueqin, Zhang, Xintao, Li, Qiaohong, Ma, Zuju
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.10.2021
• Subjects: DFT; Doping; HER; MoSi2N4 monolayer; DFT; HER; MoSi2N4 monolayer; Doping

[Display omitted] •The HER performance of the MoSi2N4 monolayer with non-noble metal (non-metal) doping.•The O, P, Fe and Nb doped MoSi2N4 present a near-zero ΔGH.•The “states filling” model well explains the novel HER activities.•The energy level of the first unoccupied states modulates the hydroge...