Understanding the Pt-like Catalytic Activity of Transition Metal Carbide Ta4C_(3) for I_(3)^(-) Reduction  

作　　者：Jing Li Rui Yu Yingchun Li 

机构地区：[1]School of Materials Science&Engineering,North University of China,Taiyuan 030051,Shanxi Province,PR China [2]School of Materials Science and Engineering,Beihang University,Beijing 100191,PR China

出　　处：《材料科学与工程（中英文A版）》2024年第1期18-25,共8页Journal of Materials Science and Engineering A

基　　金：Financial support for this work was provided by Key Research and Development Projects of Shanxi Province(201703D121023).

摘　　要：This paper attempts to understand the Pt-like catalytic activity of transition metal carbide Ta4C_(3) for IRR(I_(3)^(-)reduction reaction)based on the correlation of adsorption energy to d-band center(εd).Ta4C_(3) was prepared by carbothermal reduction method with a template.Its photoelectrochemical properties were investigated as a CE(counter electrode)in DSSC(dye-sensitized solar cell).Its surface electronic structures,including DOS(density of state)andεd,and adsorption energy were computed by first-principle DFT(density functional theory).In TMC(transition metal carbide)Ta4C_(3),the interaction between Ta and C atoms makes the d-band of Ta broaden and results in the downward shift of itsεd.A moderate absorption energy corresponding to theεd is achieved,which is the nature of the Pt-like catalytic activity of Ta4C_(3).Appropriate change of adsorption energy by adjustingεd is a promising strategy to improve catalytic activity.This work is of great significance to the fundamental and application researches.

关 键 词：Pt-like catalytic activity Ta4C_(3) DOS d-band center absorption energy. 

分 类 号：TM91[电气工程—电力电子与电力传动] TQ426[化学工程]