Exploring the CO₂ photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study.

ABSTRACT: A combined theoretical and experimental study was performed to elucidate the photocatalytic potential of tenorite, CuO (1 1 0) and to assess the evolution pathway of carbon dioxide (CO₂) evolution pathway. The calculations were performed with density functional theory (DFT) at a DFT + U + J0 and spin polarized level. The CuO was experimentally synthesized and characterized with structural and optical methodologies. The band structure and density of states revealed the rise of band gaps at 1.24 and 1.03 eV with direct and indirect band gap nature, respectively. These values are in accordance with the experimental evidence at 1.28 and 0.96 eV; respectively, which were obtained by UV-Vis DRS. Such a behavior could be related to enhanced photocatalytic activity among copper o

SUBMITTER: Castro-Ocampo O 

PROVIDER: S-EPMC10520316 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature