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二氧化钛(TiO2)具有优良的电学性能和独特的光学性质,在光学材料、光电化学和光电池、光催化和环境治理等方面具有广泛的应用前景.然而,这些功能的实现都离不开周围的水环境,因此关于TiO2与水界面相互作用问题的研究至关重要.随着当前理论计算方法和计算机计算能力的提高,人们可以在原子层次来深入讨论和理解TiO2与水界面问题.采用第一性原理的量子化学计算方法,可以研究和解决TiO2与水界面的一些根本问题,如界面处水分子吸附结构和水分子与TiO2表面相互作用动力学行为.本文中,我们系统回顾了TiO2与水界面的第一原理计算的研究进展,并展望了固液界面理论计算模拟领域的发展前景.
Titanium dioxide (TiO2) has excellent electrical properties and unique optical properties, and has broad application prospects in optical materials, photoelectrochemistry and photocell, photocatalysis and environmental treatment, etc. However, these functions are inseparable from the surrounding water Environment, so the research on the interaction between TiO2 and water interface is very important.With the current theoretical calculation methods and computer computing capabilities, people can in-depth discussion and understanding of the atomic level of TiO2 and water interface problem.Using the first Quantum chemical calculation method of the principle can study and solve some fundamental problems of the interface between TiO2 and water, such as the adsorption structure of water molecules at the interface and the interaction between water molecules and TiO2 surface.In this paper, we systematically reviewed the interface between TiO2 and water The first principle calculation of the research progress, and prospects of solid-liquid interface theoretical calculation and simulation of the field of development prospects.