文献类型：期刊文献

英文题名：Doping of the Mn vacancy of Mn2B2 with a single different transition metal atom as the dual-function electrocatalyst

作者：Xu, Jing[1];Wang, Yusheng[1,2];Song, Nahong[2,3];Luo, Shijun[1];Xu, Bin[1];Zhang, Jing[1];Wang, Fei[2]

第一作者：Xu, Jing

通讯作者：Wang, YS[1];Wang, YS[2]

机构：[1]North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China;[2]Zhengzhou Univ, Sch Phys, Int Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China;[3]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China;[2]corresponding author), Zhengzhou Univ, Sch Phys, Int Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China.

年份：2022

卷号：24

期号：35

起止页码：20988-20997

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000843709700001)】；

基金：We thank Mingyan Chen (from HZWTECH) for help and discussions regarding this study. The work was supported by the Funding scheme for young teachers in colleges and universities in Henan province (Grant No. 2017GGJS077).

语种：英文

外文关键词：Atoms - Calculations - Catalyst activity - Electrocatalysts - Electrolytic reduction - Fuel cells - Manganese - Manganese compounds - Ruthenium compounds - Structural design

摘要：The design of efficient electrocatalysts is essential to enhance the performance of rechargeable metal-air cells, renewable fuel cells and overall water splitting. Based on this, how to improve the catalytic activity of oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) becomes self-evident. Currently, single atom catalysts (SACs) are widely used as structural design models for the OER, ORR and HER because of the single active site and maximum metal atom utilization, but significant challenges remain. Herein, the catalytic properties of the OER, ORR and HER with a single metal atom as the active site are discussed through first-principles calculations by introducing a single metal atom in the Mn vacancy of Mn2B2 (TM@Mn2B2, TM = Au, Ag, Co, Cd, Cu, Ir, Pd, Ni, Rh, Ru and Pt). The results show that Ni@Mn2B2 is suitable as a dual-function electrocatalyst for the OER/ORR with overpotentials of 0.38 V and 0.37 V, which are lower than those of the OER overpotential of RuO2/IrO2 (0.42 V/0.56 V) and the ORR overpotential of Pt (0.45 V). Meanwhile, Pt@Mn2B2 is available as an OER/HER dual-function electrocatalyst for overall water splitting with a lower overpotential of OER (0.45 V) and lower |Delta G(H)| (-0.15eV) under 1/4 hydrogen coverage for the HER. This work proposes a practical strategy for developing single metal atom doped MBene as a dual-function electrocatalyst.