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| 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 |
| 投稿时间：2019-05-07 |
| DOI： |
| 中文关键词: 计算材料学 第一性原理 Ag 金红石型TiO2 键桥 电子结构 |
| 英文关键词: computational materials science first-principle Ag rutile TiO2 bridge electronic structure |
| 基金项目:国家自然科学基金(51564025、51004055)；云南省基金重点项目(2017FA029) |
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| 中文摘要: |
| 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。 |
| 英文摘要: |
| 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). |
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