Unveiling the Impact of Microstructure Alterations on Photocatalytic Hydrogen Peroxide Preparation via DFT Prediction and Analysis

Abstract

Photocatalytic technology has attracted much attention in the fields of clean energy and environmental governance. However, how to design and develop highly efficient photocatalytic materials remains an urgent scientific problem to be solved. This study focuses on enhancing photocatalytic activity through microstructure modification. Among them, ToRed-4 showed the most prominent performance. Under the illumination condition of 420 nm, its value was 13 506 μmol g⁻¹ h⁻¹, which was approximately 18 times that of CN550 (bulk g-C₃N₄) (719 μmol g⁻¹ h⁻¹). By using DFT calculations, the photocatalytic performance was deeply analyzed, revealing the significant advantages of the ToRed series in key performance indicators and the underlying synergy mechanisms, including the reduction of the HOMO-LUMO energy gap, the efficient separation of electron holes, the expansion of the electronic transition range, the transformation of the electrostatic potential distribution, the increase in dipole moment, and the optimization of the Coulomb attractive energy. The research results of this study provide a key basis for opening up new avenues for the design and development of highly efficient photocatalytic materials and are expected to play an important role in related fields.