中文摘要：

TiO2具有催化活性高、稳定性好、对人体无毒、成本低等特点,是目前研究和应用范围最广泛的光催化剂.利用TiO2光催化分解水已进行了大量的实验研究,为了进一步提高反应效率,需要更多的研究从微观尺度理解光催化分解水反应中的基本过程.基于分子模拟的密度泛函理论、经典分子动力学以及第一性原理分子动力学方法,从水在TiO2表面的吸附及分层结构、TiO2表面分解水的反应能垒和限速步骤、TiO_2表面电荷转移过程3个方面介绍了TiO2光催化分解水的模拟计算最新进展,进而分析探讨了该领域当前研究存在的问题和今后的研究重点.

英文摘要：

TiO2 is one of the most popular photocatalysts that has been widely studied and applied, due to its advantages of non-toxic, low cost, good catalytic activity and stability. Although there are a large number of experimental research on photocatalytic water-splitting over TiO2 , it is very necessary to investigate and understand the basic process of photocatalytic water-splitting from the micro scale. Based on the primary simulation methods of molecular dynamics, density functional theory, and first principles molecular dynamics, the latest developmemts on the photocatalytic water-splitting over TiO2 are reviewed from three aspects：adsorption forms and layered structure of water on TiO2 surface, energy barrier and rate-determining step of the water-splitting reaction, and the charge transfer process in TiO2 surface. The exited problems of current research and the research emphasis in the future are also analyzed and discussed.