制氢光催化剂钴配合物的理论研究  

Theoretical Study on Photocatalysts Cobalt Complexes for Hydrogen Production

作　　者：李双[1] 石海霞 苗体方[1] LI Shuang;SHI Haixia;MIAO Tifang(School of Chemistry and Material Science,Huaibei Normal University,235000,Huaibei,Anhui,China)

机构地区：[1]淮北师范大学化学与材料科学学院,安徽淮北235000

出　　处：《淮北师范大学学报（自然科学版）》2023年第4期46-49,共4页Journal of Huaibei Normal University：Natural Sciences

基　　金：安徽省高校自然科学研究资助项目(KJ2021B03)。

摘　　要：寻找具有优异制氢性能的光催化剂并通过太阳能驱动光催化制氢是解决环境与能源问题的一种有效方式。本工作选择3个钴配合物作为研究对象,通过引入密度泛函理论(DFT)对3个钴配合物进行优化,并评估钴配合物的计算方法,获得3个配合物的稳定结构,在此基础上计算钴配合物前线分子轨道和还原电势,分析配合物电子结构性质和制氢活性的关系,研究结果为高效分子催化剂的设计及合成提供理论参考。It is an effective way to solve environmental and energy problems to find photocatalysts with excellent hydrogen production performance and to drive the photocatalytic hydrogen evolution reaction by solar energy.In this work,three cobalt complexes were selected as research objects.By introducing density functional theory(DFT)to optimize three cobalt complexes and the stable structures of three complexes were obtained.Meanwhile,the computational method for cobalt complexes was evaluated.On this basis,the frontier molecular orbitals and reduction potentials were calculated,and the relationship between the electronic structure and hydrogen production activity of complexes was analyzed.It is hoped that the research results provide a theoretical reference for the design and synthesis of highly efficient molecular catalysts.

关 键 词：光催化制氢 密度泛函理论 还原电势 前线分子轨道 

分 类 号：O641[理学—物理化学]