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).
作者
鲍冰
沈月
张丽仙
潘勇
许彦亭
郭俊梅
闻明
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)
出处
《贵金属》
CAS
CSCD
北大核心
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)。
