过电位
双功能
催化作用
析氧
过渡金属
化学
氧气
双功能催化剂
贵金属
金属
无机化学
化学工程
物理化学
电化学
有机化学
工程类
电极
作者
Dai Yu,Xiuyun Zhao,Desheng Zheng,Qingrui Zhao,Jing Feng,Yingjie Feng,Xingbo Ge,Xin Chen
标识
DOI:10.1016/j.jcis.2024.01.089
摘要
Exploring highly active electrocatalysts for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) has become a growing interest in recent years. Herein, an efficient pathway for designing MXene-based ORR/OER catalysts is proposed. It involves introducing non-noble metals into Vo (vacancy site), H1 and H2 (the hollow sites on top of C and the metal atom, respectively) sites on M2CO2 surfaces, named TM-VO/H1/H2-M2CO2 (TM = Fe, Co, Ni, M = V, Nb, Ta). Among these recombination catalysts, Co-H1-V2CO2 and Ni-H1-V2CO2 exhibit the most promising ORR catalytic activities, with low overpotential values of 0.35 and 0.37 V, respectively. Similarly, Fe-H1-V2CO2, Co-VO-Nb2CO2, and Ni-H2-Nb2CO2 possess low OER overpotential values of 0.29, 0.39, and 0.44 V, respectively, suggesting they have enormous potential as effective catalysts for OER. Notably, Co-H2-Ta2CO2 possesses the lowest potential gap value of 0.53 V, demonstrating it has an extraordinary bifunctional catalytic activity. The excellent catalytic performance of these recombination catalysts can be elucidated through an electronic structure analysis, which primarily relies on the electron-donating capacity and synergistic effects between transition metals and sub-metals. These results provide theoretical guidance for designing new ORR and OER catalysts using 2D MXene materials.
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