Molybdenum-induced tuning 3d-orbital electron filling degree of CoSe_(2) for alkaline hydrogen and oxygen evolution reactions  

作　　者：Sumaira Nazar Hussain Yana Men Zhen Li Pingping Zhao Gongzhen Cheng Wei Luo 

机构地区：[1]College of Chemistry and Molecular Sciences,Wuhan University,Wuhan 430072,China [2]School of Printing and Packaging,Wuhan University,Wuhan 430072,China [3]Suzhou Institute of Wuhan University,Suzhou 215123,China

出　　处：《Chinese Chemical Letters》2023年第2期274-278,共5页中国化学快报（英文版）

基　　金：financially supported by the National Natural Science Foundation of China (No. 21972107);Natural Science Foundation of Jiangsu Province (No. BK20191186);Natural Science Foundation of Hubei Province (No. 2020CFA095)。

摘　　要：The development of high-performance non-precious metal-based robust bifunctional electrocatalyst for both hydrogen evolution reaction(HER) and oxygen evolution reactions(OER) in alkaline media is essential for the electrochemical overall water splitting technologies. Herein, we demonstrate that the HER/OER performance of Co Se_(2)can be significantly enhanced by tuning the 3d-orbital electron filling degree through Mo doping. Both density functional theory(DFT) calculations and experimental results imply that the doping of Mo with higher proportion of the unoccupied d-orbital(P_(un)) could not only serve as the active center for water adsorption to enhance the water molecule activation, but also modulate the electronic structures of Co metal center leading to the optimized adsorption strength of*H. As expected, the obtained Mo-Co Se_(2)exhibits a remarkable bifunctional performance with overpotential of only 85 m V for HER and 245 m V for OER to achieve the current density of 10 m A/cm^(2)in alkaline media.This work will provide a valuable insight to design highly efficient bifunctional electrocatalyst towards HER and OER.

关 键 词：Alkaline HER OER Cobalt selenide Proportion of unoccupied d-orbital(Pun) 3d-orbital electron filling degree DFT 

分 类 号：TQ116.2[化学工程—无机化工] TQ426