金红石型TiO2(110)表面与Ag相互作用的第一性原理研究  

A First Principle Study of the Interaction of Ag and Rutile(110)Surface

作　　者：鲍冰 沈月[2] 张丽仙[3] 潘勇[4] 许彦亭 郭俊梅[2] 闻明[2] BAO Bing;SHEN Yue;ZHANG Li-xian;PAN Yong;XU Yan-ting;GUO Jun-mei;WEN Ming(Sino-Platinum Metals(Shanghai)Co.Ltd.,Shanghai 200050,China;Kunming Institute of Precious Metals,Kunming 650106,China;The First People's Hospital of Yunnan Province,The Affiated Hospital of Kunming University of Science and Technology,Kunming 650032,China;Southwest Petroleum University,Chengdu 610002,China)

机构地区：[1]贵研金属(上海)有限公司,上海200050 [2]昆明贵金属研究所稀贵金属综合利用国家重点实验室,昆明650106 [3]云南省第一人民医院,昆明理工大学附属医院,昆明650032 [4]西南石油大学,成都610002

出　　处：《贵金属》2020年第2期11-15,共5页Precious Metals

基　　金：国家自然科学基金(51564025、51004055);云南省基金重点项目(2017FA029)。

摘　　要：采用第一性原理计算Ag与金红石型TiO2(110)晶面的相互作用。通过计算金红石型TiO2(110)面上2种键桥对Ag原子的吸附能,发现键桥Ti形式与Ag原子结合的吸附能低于键桥O形式的吸附能;通过进一步的电荷布居、单位键长以及电子结构的计算,发现键桥Ti形式的Ti-Ag之间的结合能大于键桥O形式的Ti-Ag之间的结合能,这说明Ag原子更容易与金红石型TiO2(110)面上的键桥Ti上的Ti原子发生反应生成相应的化合物。The first-principle method was used to study the interaction of Ag and rutile TiO2(110)surface.The adsorption of Ag on two types of bridges,O bridge or Ti bridge of rutile(110),was calculated respectively.It was found that the adsorption energy of Ag on Ti bridge was lower than that of O bridge.Further calculations on population,bond lengths and electronic structure showed that the bonding energy between Ti and Ag was larger on Ti bridge than that of O bridge,suggesting Ag atom was easier to form corresponding compounds with Ti atom on Ti bridge of rutile(110).

关 键 词：计算材料学 第一性原理 AG 金红石型TIO2 键桥 电子结构 

分 类 号：O469[理学—凝聚态物理] TG146.3[理学—电子物理学]