Theoretical calculation of a TiO2-based photocatalyst in the field of water splitting: A review

• Published in: Nanotechnology reviews (Berlin) Vol. 9; no. 1; pp. 1080 - 1103
• Main Authors: Li, Bianhong, Wu, Shaofeng, Gao, Xiangsheng
• Format: Journal Article
• Language: English
• Published: Berlin De Gruyter 01.01.2020; Walter de Gruyter GmbH
• Subjects: Clean energy; Crystal structure; Current carriers; Energy; Heterojunctions; Hydrogen-based energy; Mathematical analysis; Nanomaterials; Nanotechnology; Photocatalysis; Photocatalysts; photocatalytic; R&D; Research & development; Reviews; Semiconductor materials; Solar energy; Splitting; theoretical calculation; TiO; tio2; Titanium dioxide; Water chemistry; Water splitting
• ISSN: 2191-9089; 2191-9097
• DOI: 10.1515/ntrev-2020-0085

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, TiO -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 TiO -based photocatalysts in water splitting. First, it briefly introduces some commonly used theoretical calculation methods, the crystal structure of TiO and its photocatalytic mechanism, and the principle of doping and heterojunction modification to improve the photocatalytic performance of TiO . Subsequently, the adsorption state of water molecules with different coverages on the surface of TiO , the rate-limiting steps of the splitting of water molecules on the surface of TiO , and the transfer process of photogenerated current carriers at the interface between water molecules and TiO are analyzed. In addition, a brief review of research into the theoretical calculations of TiO -based commercial photocatalysts in the field of water splitting is also provided. Finally, the calculation of TiO -based photocatalytic water-splitting simulations is summarized, and possible future research and development directions are discussed.