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

Abstract

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.