As a promising photocatalysis material, TiO2 has long been studied by experimental and theoretical methods. The external strain could affect the catalytic reactivity of TiO2 significantly due to the difference in surface elastic properties of different surface structures with different surface adsorption or defects. This article reviews our recent work by using density function theory calculations on the effect of strain on the TiO2 surface properties, including surface relative stability, surface defects, surface adsorption and dissociation.

中文翻译：

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应变工程对光催化材料TiO2表面性质的调控

TiO2 作为一种很有前途的光催化材料，长期以来一直通过实验和理论方法进行研究。由于具有不同表面吸附或缺陷的不同表面结构的表面弹性性能不同，外部应变会显着影响 TiO2 的催化反应性。本文通过使用密度函数理论计算应变对 TiO2 表面性质的影响，包括表面相对稳定性、表面缺陷、表面吸附和解离，回顾了我们最近的工作。