Theoretical advances in two-dimensional materials for photocatalytic water splitting

作者：Cen-Feng Fu, Jinlong Yang · 年份：2021 · DOI：10.1360/tb-2020-1039 · 被引用次数：1 · 研究领域：Materials Science

Currently, the energy and environment associated problems become more and more serious. Hydrogen is a kind of clean and renewable resource. Hydrogen generation through photocatalytic water splitting is a feasible and efficient route to resolve these problems. In general, the photocatalytic water splitting process is composed of three pivotal steps: Light harvest, carrier separation and transportation, and hydrogen evolution reaction (HER) as well as oxygen evolution reaction (OER). Improving the efficiencies of these three steps are keys to enhance the solar-to-hydrogen (STH) efficiency, which stimulates the development of high-performance photocatalysts. Typically, for two-dimensional (2D) materials, the photo-generated electrons and holes produce directly from the surfaces of 2D materials with atomic thickness. In addition, compared with their bulk counterparts, 2D materials with an extremely large specific surface area, rather high carrier mobility, and controllable interfaces offer a large number of advantages for the photocatalysts exploration. Thus, search and design of 2D photocatalysts for water splitting has been a hot topic. Density functional theory (DFT) based first-principles calculations is a powerful tool for materials design and has been widely used in exploring 2D photocatalysts for water splitting. Here, recent advances in the design of 2D materials for photocatalytic water splitting are presented from a theoretical perspective. In the initial stage, a great...