单层
催化作用
杰纳斯
材料科学
电导率
氢
化学工程
活动站点
金属
电阻率和电导率
化学物理
纳米技术
物理化学
化学
有机化学
电气工程
工程类
冶金
作者
Huan Lou,Gao Yu,Meng Tang,Chen Wei,Guochun Yang
标识
DOI:10.1021/acsami.1c20114
摘要
Designing the earth's abundant and high-performance electrocatalysts, which possess high stability, excellent electrical conductivity, inherent active sites, and catalytic activity identical with Pt, is challenging but crucial for the hydrogen evolution reaction (HER). By first-principles structure search simulations, we identify a new two-dimensional (2D) MoPC material with the Janus structure as a promising catalyst. This novel 2D monolayer has superior stability and metallic conductivity. Especially, it exhibits a remarkable HER catalytic activity, where all of the constituent atoms, including Mo, P, and C, can uniformly act as active sites in view of the near-zero ΔGH* value. Its active site density counts up to 1.46 × 1015 site/cm2, larger than that of many reported materials and even comparable to Pt. The excellent HER catalytic activity can also be maintained at a very high H coverage with or without external strain. The MoPC monolayer can produce H2 spontaneously through the favorable Volmer-Heyrovsky pathway. The detailed catalytic mechanism behind the high HER activity has been also analyzed. Our work provides a feasible action for the experimental synthesis of excellent HER catalysts.
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