Abstract Currently, energy and environmental problems are becoming more serious. The use of solar energy to split water and produce clean, renewable hydrogen as an energy source is a feasible and effective approach to solve these problems. As the most promising semiconductor material for photocatalytic water splitting, TiO2-based nanomaterials have received increasing attention from researchers in academia and industry in recent years. This review describes the research progress in the theoretical calculations of TiO2-based photocatalysts in water splitting. First, it briefly introduces some commonly used theoretical calculation methods, the crystal structure of TiO2 and its photocatalytic mechanism, and the principle of doping and heterojunction modification to improve the photocatalytic performance of TiO2. Subsequently, the adsorption state of water molecules with different coverages on the surface of TiO2, the rate-limiting steps of the splitting of water molecules on the surface of TiO2, and the transfer process of photogenerated current carriers at the interface between water molecules and TiO2 are analyzed. In addition, a brief review of research into the theoretical calculations of TiO2-based commercial photocatalysts in the field of water splitting is also provided. Finally, the calculation of TiO2-based photocatalytic water-splitting simulations is summarized, and possible future research and development directions are discussed.

中文翻译：

---

TiO2基光催化剂在水分解领域的理论计算：综述

摘要 当前，能源和环境问题日趋严重。利用太阳能分解水并生产清洁、可再生的氢作为能源是解决这些问题的可行且有效的方法。作为最有前途的光催化分解水半导体材料，TiO2基纳米材料近年来越来越受到学术界和工业界研究人员的关注。本文综述了TiO2基光催化剂在水分解中的理论计算研究进展。首先，简要介绍了一些常用的理论计算方法、TiO2的晶体结构及其光催化机理，以及掺杂和异质结改性提高TiO2光催化性能的原理。随后，分析了不同覆盖度的水分子在TiO2表面的吸附状态，水分子在TiO2表面分裂的限速步骤，以及光生载流子在水分子与TiO2界面的转移过程. 此外，还简要回顾了基于 TiO2 的商业光催化剂在水分解领域的理论计算研究。最后，总结了基于 TiO2 的光催化分解水模拟的计算，并讨论了未来可能的研究和发展方向。分析了光生载流子在水分子与二氧化钛界面处的转移过程。此外，还简要回顾了基于 TiO2 的商业光催化剂在水分解领域的理论计算研究。最后，总结了基于 TiO2 的光催化分解水模拟的计算，并讨论了未来可能的研究和发展方向。分析了光生载流子在水分子与二氧化钛界面处的转移过程。此外，还简要回顾了基于 TiO2 的商业光催化剂在水分解领域的理论计算研究。最后，总结了基于 TiO2 的光催化分解水模拟的计算，并讨论了未来可能的研究和发展方向。