期刊文献+

Monolayer MoSi_(2)_N(4-x) as promising electrocatalyst for hydrogen evolution reaction: A DFT prediction 被引量:2

原文传递
导出
摘要 The density functional theory(DFT)calculations have been performed to investigate the catalytic properties of monolayer MoSi_(2)N_(4) for hydrogen evolution reaction(HER).The DFT results show that similar to the majority of other two-dimensional(2D)materials,the pristine MoSi_(2)N_(4) is inert for HER due to its weak affinity toward hydrogen,while monolayer MoSi_(2)N_(4-x)(x=0–0.25)exhibits the highly desirable HER catalytic activities by introducing surface nitrogen vacancy(NV).The predicted HER overpotential(0–60 mV)of monolayer MoSi_(2)N_(4-x) is lower than that(90 mV)of noble metal Pt,when the concentration of surface NV is lower than 5.6%.Electronic structure calculations show that the spin-polarized states appear around the Fermi level after introducing surface NV,thus making the surface NV on 2D MoSi_(2)N_(4) a quite suitable site for HER.Moreover,the HER activity of MoSi_(2)N_(4-x) is highly dependent on the surface NV concentration,which can be further related to the center of Si-3p band.Our results demonstrate that the newly discovered 2D MoSi_(2)N_(4) can be served as a promising electrocatalyst for HER via appropriate defect engineering.
出处 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2022年第4期215-222,共8页 材料科学技术(英文版)
基金 supported by the National Natural Science Foundation of China(Nos.51972312 and 51472249)
  • 相关文献

同被引文献2

引证文献2

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部