TiO_(2)及金属(Cu、Ni)掺杂催化材料水解制氢反应机理的理论研究  

Theoretical study on the reaction mechanism of water splitting hydrogen production catalyzed by pure and metal(Cu,Ni)doped TiO_(2) materials

作　　者：陈晓 李来才[3] CHEN Xiao;LI Lai-Cai(School of Chemistry and Chemical Engineering,Sichuan University of Arts and Science,Dazhou 635000,China;Eastern Sichuan Sub-center of National Engineering Research Center for Municipal Wastewater Treatment and Reuse,Sichuan University of Arts and Science,Dazhou 635000,China;College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China)

机构地区：[1]四川文理学院化学化工学院,达州635000 [2]四川文理学院国家城市污水处理及资源化工程技术研究中心川东分中心,达州635000 [3]四川师范大学化学与材料科学学院,成都610066

出　　处：《原子与分子物理学报》2022年第1期20-24,共5页Journal of Atomic and Molecular Physics

基　　金：四川文理学院科研项目(2019PT011Y,2018KC005Z)。

摘　　要：本文研究TiO_(2)以及金属(Cu、Ni)掺杂TiO_(2)催化剂水解制氢的两种不同析氢反应机理,计算了不同反应过程催化反应活化能,同时考察了系列催化剂电子激发态的催化活性.结果表明:催化剂电子激发态的催化活性增强,说明光照有助于降低反应的活化能,提高催化剂的活性.金属(Cu、Ni)掺杂TiO_(2)有助于降低水解制氢反应的活化能,且Cu的掺杂催化效果更明显,这与实验报道的结果一致.This paper studied the two different reaction mechanisms of hydrogen production from water splitting catalyzed by pure and metal(Cu,Ni)doped TiO_(2)materials.The activation energies of catalytic reaction in different processes were calculated.This paper also studied the catalytic activity of the series catalysts in excited electronic states.The results show that electronic excited states of catalysts were enhanced.It indicates that light can reduce the activation energy of the reaction and improve the activity of the catalysts.The calculation results show that metal(Cu,Ni)doped TiO_(2)can reduce the activation energy of the reaction of water splitting hydrogen production,but the effect is obvious in the case of Cu doping,which is consistent with the experimental result.

关 键 词：TiO_(2) 密度泛函 吸附能 光催化 

分 类 号：O56[理学—原子与分子物理]