团簇Co_(2)Mo_(2)P_(3)析氢活性的研究  

Study on Hydrogen Evolution Activity of Cluster Co_(2)Mo_(2)P_(3)

作　　者：吴庭慧 方志刚[1] 朱依文 王智瑶 宋嘉 WU Tinghui;FANG Zhigang;ZHU Yiwen;WANG Zhiyao;SONG Jia(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan Liaoning 114051,China)

机构地区：[1]辽宁科技大学化学工程学院,辽宁鞍山114051

出　　处：《重庆师范大学学报（自然科学版）》2023年第6期115-121,共7页Journal of Chongqing Normal University:Natural Science

基　　金：国家自然科学基金重点项目(No.51634004);国家级大学生创新创业训练计划(No.202010146009,No.202010146016)。

摘　　要：为探究团簇Co_(2)Mo_(2)P_(3)与水分子催化析氢反应的活性,以拓扑学原理和密度泛函理论为基础,在B3LYP/Lanl2dz量子水平下,利用Gaussian09软件对团簇Co_(2)Mo_(2)P_(3)进行了运算分析。根据前线轨道理论,并通过对团簇Co_(2)Mo_(2)P_(3)催化析氢前线轨道图、前线轨道能级差、团簇Co_(2)Mo_(2)P_(3)-H的能级差以及结合能的分析,发现构型3^((2))和4^((4))能表现出良好且相似的反应活性。研究结果提示,构型4^((4))无论在催化水解析氢的吸氢反应中还是在形成Co_(2)Mo_(2)P_(3)-H结构后的解析过程中都表现出良好的反应活性,它是团簇Co_(2)Mo_(2)P_(3)与水催化析氢反应的最佳结构模型。In order to investigate the catalytic activity of cluster Co_(2)Mo_(2)P_(3) in hydrogen evolution reaction with water molecule,based on the topological principle and density functional theory,the cluster Co_(2)Mo_(2)P_(3) was calculated and analyzed by Gaussian09 software at B3LYP/Lanl2dz level.According to the frontier orbital theory,the frontier orbital diagram,the energy level difference of the frontier orbital,the energy level difference of the cluster Co_(2)Mo_(2)P_(3)-H and the binding energy of the cluster Co_(2)Mo_(2)P_(3)-H are analyzed,and find that both configuration 3^((2)) and configuration 4^((4)) exhibit good and similar reactivity.The result suggests that configuration 4^((4)) shows good activity both in the hydrogen absorption reaction and in the resolution process after the formation of Co_(2)Mo_(2)P_(3)-H structure,it is the best structural model for the catalytic reaction of Co_(2)Mo_(2)P_(3) with water.

关 键 词：密度泛函理论 活性 催化析氢 前线轨道理论 

分 类 号：O641.12[理学—物理化学]