Hefei National Laboratory for Physical Sciences at the Microscale, School of Chemistry and Materials Sciences, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China.
Adv Mater. 2018 Nov;30(48):e1802106. doi: 10.1002/adma.201802106. Epub 2018 Oct 17.
Currently, problems associated with energy and environment have become increasingly serious. Producing hydrogen, a clean and renewable resource, through photocatalytic water splitting using solar energy is a feasible and efficient route for resolving these problems, and great efforts have been devoted to improve the solar-to-hydrogen efficiency. Light harvesting and electron-hole separation are key in enhancing the efficiency of solar energy utilization, which stimulates the development of new photocatalytic materials. Here, recent advances in material design for photocatalytic water splitting are presented from a theoretical perspective. Specifically, aiming to enhance the photocatalytic performance, general strategies of materials design are discussed, including codoping and introducing a built-in electric field to improve the light harvesting of materials, reducing the dimension of materials to shorten the migration pathway of carriers to inhibit electron-hole recombination, and constructing heterojunctions to enhance light harvesting and electron-hole separation. Future opportunities and challenges in the theoretical design of photocatalytic materials toward water splitting are also included.
目前，能源和环境相关问题变得日益严重。利用太阳能通过光催化水分解来生产清洁可再生的氢气是解决这些问题的可行且高效的途径，因此人们投入了大量精力来提高太阳能到氢气的效率。光捕获和载流子分离是提高太阳能利用效率的关键，这激发了新型光催化材料的发展。本文从理论角度介绍了用于光催化水分解的材料设计的最新进展。具体而言，为了提高光催化性能，讨论了材料设计的一般策略，包括共掺杂和引入内建电场来提高材料的光捕获、降低材料的维度以缩短载流子的迁移路径来抑制电子-空穴复合，以及构建异质结来增强光捕获和载流子分离。本文还包含了光催化材料理论设计在水分解方面的未来机遇和挑战。
