CO₂ Adsorption and Photocatalytic Reduction Mechanisms on TiO₂‑Terminated CaTiO₃(100): A Density Functional Theory Study.

ABSTRACT: Photoreduction is an important approach aimed at reducing the CO₂ atmospheric content, which is responsible for global warming. The development of an efficient photocatalyst can strongly improve the efficiency and selectivity of the byproducts of such a process. Recently, CaTiO₃ has been used as an alternative semiconductor catalyst due to its attractive properties. In this study, we present first-principles electronic structure calculations to investigate the general reaction mechanism that leads to the main value-added HCOOH, CO, CH₃OH, and CH₄ byproducts, focusing on the reactions of the adsorption, activation, and reduction reactions of molecules on the TiO₂-terminated CaTiO₃ (100). Our results show that CO₂ c

SUBMITTER: Tau O 

PROVIDER: S-EPMC12599115 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature