DOI: 10.1002/adfm.202510323 ISSN: 1616-301X

Tailoring D‐p Orbital Hybridization for Enhanced Photocatalytic H2O2 Production Coupled with Glycerol Green Oxidation

Kailin Xu, Jin Qian, Ocan Michael Christophar, Bianhe Lu, Taiping Xie, Sijing Tang, Yin Liu, Junwei Shen

Abstract

The process of photocatalytic hydrogen peroxide (H2O2) synthesis is mostly controlled by O2 adsorption and activation. Accurately adjusting O2 adsorption and O2 activation is still quite difficult. Tailoring d‐p orbital hybridization technique to accurately modify O2 adsorption and O2 activation in OV‐Bi2O2S/CuInS2 (OV‐BOS/CIS) photocatalyst is proposed. According to theoretical calculations, the addition of OV‐Bi2O2S (OV‐BOS) to the OV‐BOS/CIS catalyst progressively enhanced the d‐p orbital hybridization between Cu 3d and O 2p, leading to a d‐orbital electron band (d‐band) widening and controlled d‐band centre on Cu sites. The optimized d‐band enabled for fine manipulation of O2 adsorption and O2 activation in the OV‐BOS/CIS, resulting in a remarkable H2O2 production activity of 42.39 mmol g−1 h−1, coupled with glycerol (GLY) oxidation. Moreover, as a unique proton donor, GLY successfully captured holes to boost H2O2 production while also producing valuable oxidation product glycolic acid (GA). The work sheds light on the optimal design for potential H2O2 production and GLY oxidation catalysts.

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