Functional Regulation of ZnAl-LDHs and Mechanism of Photocatalytic Reduction of CO₂: A DFT Study.

ABSTRACT: Defect engineering and heteroatom doping can significantly enhance the activity of zinc-aluminum layered double hydroxides (ZnAl-LDHs) in photocatalytic CO₂ reduction to fuel. However, the in-depth understanding of the associated intrinsic mechanisms is limited. Herein, we systematically investigated Zn vacancies (V_Zn), oxygen vacancies (V_O), and Cu doping on the geometry and electronic structure of ZnAl-LDH using density functional theory (DFT). We also revealed the related reaction mechanism. The results reveal the concerted roles of V_O, V_Zn, and doped-Cu facilitate the formation of the unsaturated metal complexes (Zn^δ+-V_O and Cu^δ+-V_O). They can localize the charge density distribution, fun

SUBMITTER: Xu D 

PROVIDER: S-EPMC9863086 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature