金红石TiO2(011)表面的理论研究进展

基于密度泛函理论 (DFT) 的第一性原理 (First-principles) 计算方法，就金红石TiO₂(011)表面在理论方面的研究进展做了介绍.首先，通过阐述研究金红石TiO₂(011)表面的必要性和实验在其结构方面的研究进展，介绍了金红石TiO₂(011)表面的电子结构和光学性质，指出并验证了该表面对可见光有较强的响应能力.随后，介绍了金红石TiO₂(011)表面的缺陷和杂质，指出吸附H原子和形成O缺陷后还能显著增强其在红外区的红外吸收.在此基础上，不仅从理论上提供了一些传统实验所无法提及的数据资料，还弥补了相关实验在微观领域研究中的不足.最后，就目前金红石TiO₂(011)表面研究中存在的问题做了展望，指出金红石TiO₂(011)表面各种表面现象的微观本质是未来研究的重点内容.

Review of Theoretical Research on Rutile TiO_2(011)Surface

The recent research on the rutile TiO₂（011) surface based on first-principles density function theory (DFT) calculations is reviewed.This review starts with the necessity of research on rutile TiO₂(011) and the research progress on its surface，introduces the electronic structure and the optical properties of its surface，and indicates that rutile TiO₂(011) surface has great responsiveness for visible light.Then，this review presents the vacancies and impurities of the rutile TiO₂(011)，indicating that the H adsorption and O vacancy on the rutile TiO₂(011) surface obviously enhance the optical absorptions in the infrared areas.On this basis，some theoretical data which cannot be obtained from conventional experiments are provided，which makes up for insufficient experiments in micro fields.Finally，the review indicates the research prospect.