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| 锐钛矿型TiO2(101)面与Ag相互作用的第一性原理研究 |
| First-principle study of the interaction between anatase TiO2(101) surface and Ag |
| Received:March 13, 2020 |
| DOI： |
| 中文关键词: 第一性原理 锐钛矿型TiO2 Ag吸附 电子结构 |
| 英文关键词: first-principle anatase TiO2 Ag adsorption 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)；云南省创新团队项目(2019HC024)；昆明市稀贵金属溅射靶材科技创新团队项目(13020169) |
| Author Name | Affiliation | | SHEN Yue | Sino-Platinum Metals Co.Ltd., Kunming 650106, China | | HU Jie-qiong | Sino-Platinum Metals Co.Ltd., Kunming 650106, China | | PU Zhi-hui | Sino-Platinum Metals Co.Ltd., Kunming 650106, China | | XU Yan-ting | Sino-Platinum Metals Co.Ltd., Kunming 650106, China | | PAN Yong | Southwest Petroleum University, Chengdu 610002, China | | WEN Ming | Sino-Platinum Metals Co.Ltd., Kunming 650106, China |
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| 中文摘要: |
| 采用基于密度泛函理论的第一性原理计算方法对锐钛矿型TiO2(101)面上两种键桥形式吸附Ag原子的吸附能、电子布居、单位键长及电子结构等参数进行计算，研究Ag/锐钛矿型TiO2复合材料中的Ag与TiO2的相互作用。研究发现，锐钛矿型TiO2(101)吸附Ag原子时，将是O-Ag之间的电子转换；并且，Ag原子更容易与锐钛矿型TiO2(101)面的键桥Ti上的O原子发生反应生成相应的化合物。 |
| 英文摘要: |
| The first-principle calculation method based on density functional theory was used to calculate adsorption energy, charge population, unit bond length and electronic structure of the two bond bridge on the anatase TiO2(101) surface, and the interaction between Ag and anatase TiO2 in Ag anatase TiO2 composites was studied. The study found that it was the electron conversion between O-Ag when anatase TiO2 (101) adsorbed Ag atoms, and that Ag atoms were more likely to react with O atoms on Ti-bridge of anatase TiO2(101) to form corresponding compounds. |
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