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CO在(N,Fe)共掺杂锐钛矿TiO2(100)表面吸附的第一性原理计算
引用本文:李宗宝,王霞,樊帅伟.CO在(N,Fe)共掺杂锐钛矿TiO2(100)表面吸附的第一性原理计算[J].中国科学(G辑),2013(9):1040-1045.
作者姓名:李宗宝  王霞  樊帅伟
作者单位:[1]铜仁学院物理与电子科学系,固体材料与元器件研究所,铜仁554300 [2]贵州省教育厅材料制备新技术与应用特色重点实验室,铜仁554300 [3]铜仁学院生物科学与化学系,铜仁554300 [4]三峡大学理学院,宜昌443002
基金项目:贵州省自然科学基金(编号:黔科合J字[2012]2315号,黔科合J字LKT[2012]17号)和铜仁市科技计划(编号:铜市科研(2012)63号-9)资助项目
摘    要:采用基于密度泛函理论的平面波超软赝势方法PBE+U,研究了三类(N,Fe)共掺杂锐钛矿相TiO2(100)表面的稳定性及CO在最优掺杂表面的吸附,计算了最优表面不同掺杂位的结合能、吸附能、成键和电子结构.结果表明:CO在清洁TiO2(100)面及(N,Fe)非近邻掺杂表面的吸附较弱,(N,Fe)近邻共掺杂表面的吸附较强.通过吸附能的比较可知,N位吸附的吸附能最低,吸附最稳定,Fe位次之.由态密度可以看出,吸附方式的变化主要源于(N,Fe)表面近邻共掺杂改变了TiO2(100)面电子结构,使吸附位原子与C原子形成新的化学键.

关 键 词:密度泛函理论  锐钛矿TiO2  电子结构  吸附能

First-principles calculation of the absorption of CO on (N, Fe) co-doped anatase TiO2(100) surface
Authors:LI ZongBao  WANG Xia FAN ShuaiWei
Institution:1 Department of Physics and Electronic Science & Institute of Solid Materials and Components, Tongren University, Tongren 554300, China; 2 Key Laboratory of New Material Manufacture and Application, Department of Education of Guizhou Province, Tongren 554300, China; 3 Department of Biology & Chemistry, Tongren University, Tongren 554300, China; 4 College of Science, China Three Gorges University, Yichang 443002, China
Abstract:Extensive first-principles calculations are carried out to investigate N and Fe codoped, with three different near neighboring and faraway cases, anatase TiO2(100) surfaces in terms of structure optimizations, bonding and electronic structure analyses. The main focus of the study is on the preferably surface properties of codoped- promoted anatase TiO2(100) and their interactions with CO. By performing PBE+U ab initio molecular dynamics simulations, it is demonstrated that the adsorptions of CO at the surface of pure TiO2 and faraway co-doped one are different from near neighboring co-doped one. Due to the near neighboring co-doped of N and Fe atoms in the (100) face, the charges shift from absorb atoms to Carbon and change the absorption properties of CO at surface.
Keywords:density functional theory  anatase TiO2  electronic structure  adsorption
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