文献类型：期刊文献

英文题名：A direct Z-scheme BS/PtO2 van der Waals heterojunction for enhanced visible-light photocatalytic water splitting: a first-principles study

作者：Zhou, Bowei[1];Zhu, ZiTao[1];Sun, Zhengdong[1];Zhang, Meng[1];Wang, Xiao[1]

机构：[1]East China Univ Sci & Technol, Sch Phys, Shanghai 200237, Peoples R China

年份：2024

卷号：26

期号：7

起止页码：6029

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;EI(收录号：20240615502560);WOS:【SCI-EXPANDED(收录号:WOS:001155126200001)】；

基金：Financial support from the East China University of Science (ECUST) and Technology and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 101002219) are acknowledged.

语种：英文

外文关键词：Light absorption - Photocatalytic activity - Redox reactions - Solar energy - Solar energy conversion - Van der Waals forces

摘要：A direct Z-scheme heterostructure holds a unique advantage in solar-driven overall water splitting, while the rational design of efficient photocatalysts for water splitting in such heterostructures remains a challenge. Based on first-principles calculations, this study proposes a novel direct Z-scheme two-dimensional (2D) van der Waals (vdW) heterostructure photocatalyst, denoted as BS/PtO2. Its band edges match the oxidation-reduction potentials of water, satisfying the conditions for the oxidation and reduction of water. Under acidic conditions (pH = 0), the results of the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) indicate that BS/PtO2 can drive the OER without the need for an external bias, while the HER requires catalytic assistance. Interestingly, compared to single-layer materials, this heterostructure exhibits a significant enhancement in visible light absorption, implying a more efficient solar energy conversion capability. Therefore, the BS/PtO2 heterostructure holds the potential to become a promising direct Z-scheme photocatalyst with efficient visible light activity.