Abstract
AbstractCurrently, 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 TiO2and 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 TiO2are 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.
Highlights
Currently, energy and environmental problems are becoming more serious
Some research groups have used hybrid functional (HF) [133,134] to study the monolayer of water molecules on the surface of TiO2 and to solve the problem of an inaccurate description of the electronic molecules of semiconductors by generalized gradient approximation (GGA); all of these researchers have obtained a single conclusion that the monolayer of water molecules does not dissociate from the surface of TiO2
This review describes the research progress in theoretical calculations related to TiO2-based photocatalytic water splitting, focusing on the analysis of the adsorption state of water molecules with different levels of coverage on the TiO2 surface, the rate-limiting steps of the decomposition of water molecules on the TiO2 surface, and the transfer process of photoexcited carriers at the interface between water molecules and TiO2
Summary
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. This review describes the research progress in the theoretical calculations of TiO2-based photocatalysts in water splitting 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. This review describes the research progress in theoretical calculations on the application of TiO2-based photocatalysts in water splitting The simulation and calculation of TiO2-based photocatalytic water splitting are summarized, and possible future research and development directions are discussed
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
