团簇Ti_(4)P的电子性质及催化性质的前线轨道研究  

Frontier orbital study on electronic and catalytic properties of cluster Ti_(4)P

作　　者：井润田 方志刚[1] 秦渝 赵振宁[1] 王智瑶 侯欠欠 吕孟娜 许友 JING Runtian;FANG Zhigang;QIN Yu;ZHAO Zhenning;WANG Zhiyao;HOU Qianqian;LV Mengna;XU You(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 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：《辽宁科技大学学报》2021年第1期24-29,共6页Journal of University of Science and Technology Liaoning

基　　金：国家自然科学基金重点项目(51634004);国家级大学生创新创业训练计划(202010146009、202010146016);辽宁省大学生创新创业训练计划(202010146015、202010146052、202010146059)。

摘　　要：为深入了解团簇Ti4P的电子性质以及催化性质,采用密度泛函理论,对团簇Ti4P所有构型优化和频率计算,得到7种优化构型。团簇Ti4P中电子主要由Ti原子流向P原子,且主要由Ti-4s轨道提供电子,P-3d轨道流入的电子最少。在所有优化构型中,2(2)转移电子的能力最弱,1(4)转移电子的能力最强。根据前线轨道理论研究团簇Ti4P的催化性质发现,前线轨道主要贡献者为Ti原子,所以该团簇存在的潜在催化活性位点极有可能就是Ti原子所在的位置。In order to further understand the electronic and catalytic properties of cluster Ti4P,the density functional theory(DFT)was used to optimize all the configurations and calculate the frequency of cluster Ti4P,and seven optimized configurations were obtained.In cluster Ti4P,the electrons mainly flow from Ti atoms to P atoms,and the electrons are mainly supplied by Ti-4s orbitals,while the electrons flowing into P-3d orbitals are the least.Among all the optimized configurations,2^((2))is the weakest and 1^((4))is the strongest in transferring electrons.Catalytic properties of cluster Ti4P are studied based on the frontier orbital theory.The potential catalytic active site of cluster Ti4P is probably the Ti atom location because Ti atom is the main contributor of the front-line orbital.

关 键 词：电子性质 催化性质 密度泛函理论 前线轨道理论 

分 类 号：O641.121[理学—物理化学]