Elucidating the Photo‐Induced Electronic Structure and Mechanisms of ZnAl‐Layered Double Hydroxide: A DFT Study

Abstract Layered double hydroxides (LDHs) have been regarded as excellent catalysts for a variety of photocatalytic applications including the hydrogen production, carbon dioxide reduction, and nitrogen fixation, et al. The elucidation of the photocatalytic mechanism of LDH‐based photocatalysts under light irradiation, especially at the ultraviolet (UV) and deep ultraviolet (DUV) region, at the molecular level has remained elusive. In this study, the photo‐induced electronic structure of ZnAl‐LDH materials was investigated, and a comprehensive understanding of its underlying mechanism, both in the UV and DUV region, was gained using density functional theory (DFT) calculations. The UV and DUV regions exhibit distinct excitation characteristics, revealing the complex interactions between electrons and holes within the system. The DUV region significantly promotes electron transfer, indicating the potential application of LDH materials as a DUV catalysis material. This study elucidates the electron transfer kinetics in LDHs upon UV and DUV irradiation, thereby offering new perspective for the development of photocatalytic materials under different light region.