Boosting electrochemical nitrogen reduction reaction performance of two-dimensional Mo porphyrin monolayers via turning the coordination environment

文献情報

出版日 2021-01-15

DOI 10.1039/D0CP06036D

インパクトファクター 3.676

著者

Shiqiang Liu, Zhiwen Cheng, Yawei Liu, Xiaoping Gao, Yujia Tan, Yuanyang Ren

原文を見る

要旨

Designing atomically dispersed metal catalysts for the nitrogen reduction reaction (NRR) is an effective approach to achieve better energy conversion efficiencies. In this study, we designed a series of single molybdenum (Mo) atom-anchored porous two-dimensional Mo porphyrin (2D Mo-Pp) monolayers modified by B, C, O, P and S as efficient NRR catalysts to improve the catalytic performance. We introduced two key parameters, θ (pz orbital filling of heteroatoms) and φ (Bader charge of central Mo atoms). It shows that θ and φ play important roles in nitrogen absorption by analyzing the regression models. In particular, the theoretical results suggested that the 2D Mo-Pp monolayer modified by B has an ultralow limiting potential of 0.35 V and can suppress the hydrogen evolution reaction, making the 2D Mo-Pp monolayer modified by B a promising NRR electrocatalyst with high efficiency and selectivity. This work provides insights into the rational design of the elaborate structure of single-atom catalysts with tunable electrocatalytic activities.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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