Enhancing hydrogen evolution of MoS2 basal planes by combining single-boron catalyst and compressive

• 作 者: Zhitao Cui Wei Du Chengwei Xiao Qiaohong Li Rongjian Sa Chenghua Sun Zuju Ma
• 机 构: School of Environmental and Materials Engineering, Yantai University, Yantai 264005, China;School of
• 出 处: 物理学前沿
• 发表日期: 2020年6期
• 关键词: MoS2 stress engineering single-atom catalyst HER charge transfer DFT heterojunct

MoS2 is a promising candidate for hydrogen evolution reaction(HER),while its active sites are mainly distributed on the edge sites rather than the basal plane sites.Herein,a strategy to overcome the inertness of the MoS2 basal surface and achieve high HER activity by combining single-boron catalyst and compressive strain was reported through density functional theory(DFT)computations.The ab initio molecular dynamics(AIMD)simulation on B@MoS2 suggests high thermodynamic and kinetic stability.We found that the rather strong adsorption of hydrogen by B@MoS2 can be alleviated by stress engineering.The optimal stress of-7％can achieve a nearly zero value of ΔGH(～-0.084 eV),which is close to that of the ideal Pt-SACs for HER.The novel HER activity is attributed to(i)the B-doping brings the active site to the basal plane of MoS2 and reduces the band-gap,thereby increasing the conductivity;(ii)the compressive stress regulates the number of charge transfer between(H)-(B)-(MoS2),weakening the adsorption energy of hydrogen on [e-mail],we constructed a SiN/B@MoS2 heterojunction,which introduces an 8.6％compressive stress for B@MoS2 and yields an ideal ΔGH.This work provides an effective means to achieve high intrinsic HER activity for MoS2.