NH_3在Ir(100)、Ir(111)表面吸附的从头算研究  

Ab initio study for NH_3 adsorption on Ir(100) and Ir(111) surfaces

作　　者：肖香珍[1] 杨理[1] 

机构地区：[1]河南科技学院实验中心,河南新乡453003

出　　处：《河南科技学院学报（自然科学版）》2017年第2期58-61,68,共5页Journal of Henan Institute of Science and Technology(Natural Science Edition)

基　　金：国家自然科学基金(51304064)

摘　　要：采用密度泛函理论,在Slab模型下,研究了NH_3在Ir(100)、Ir(111)表面上的吸附行为.计算结果表明:在Ir(100)、(111)两个面上,NH_3的优势吸附位均是top位,但在开放表面Ir(100)上,NH_3更容易吸附,吸附能达到1.11eV,电子结构计算结果表明NH_3通过其N原子的2pz轨道与底物金属Ir的5dz2轨道混合吸附于表面.Density functional theory and Slab models were comprehensively used to study the adsorption behavior of NH3 on Ir（100） and Ir（111） surfaces.The results showed that NH3 favored the top position on both surfaces,but NH3 was more easily adsorbed on the opened Ir（100） surface,and the adsorption energy was 1.11 e V,electronic calculations showed that NH3 was bound on the Ir surface by mixing the 2pz orbital of N atom with the 4dz^2 orbital of the substrate metal Ir.

关 键 词：密度泛函理论 NH3 Ir(100) Ir(111) 吸附 

分 类 号：O641[理学—物理化学]