Property tunable two-dimensional zinc sulfoselenides as photocatalysts for enhanced hydrogen peroxide production: Experimental and DFT analyses

Photocatalysis is an eco-friendly technique and a promising avenue for producing hydrogen peroxide (H2O2). Transition metal sulfoselenides (MSxSe1-x) are an emerging class of novel materials garnering interest due to their tunable properties and low charge transfer resistance, leading to improved photocatalytic performance. Herein, we designed and developed property-tunable zinc sulfoselenides (ZnSxSe1-x) using a facile hydrothermal process, exhibiting superior H2O2 production in comparison to pure ZnS (166 µM h−1) and ZnSe (262 µM h−1) with ZnS0.5Se0.5 exhibiting the highest H2O2 production rate of 415 µM h−1. A study with the radicals and their corresponding scavengers’ is performed to gain insight into the mechanistic aspects and the reaction pathway of H2O2 production, complimented by Mott-Schottky analysis and density functional theory (DFT). DFT reveals favorable energetics for O2 reduction to H2O2 on distorted ZnS0.5Se0.5 (1 1 0) surface, which exhibits a strong interaction with O2 molecule (Eb = -170 kJ/mol) and H atom (Eb = -56 kJ/mol), highlighting the role of modified materials in the development of photocatalysis technologies.