The Promoting Role of Ni on In₂O₃ for CO₂ Hydrogenation to Methanol.

ABSTRACT: Ni-promoted indium oxide (In₂O₃) is a promising catalyst for the selective hydrogenation of CO₂ to CH₃OH, but the nature of the active Ni sites remains unknown. By employing density functional theory and microkinetic modeling, we elucidate the promoting role of Ni in In₂O₃-catalyzed CO₂ hydrogenation. Three representative models have been investigated: (i) a single Ni atom doped in the In₂O₃(111) surface, (ii) a Ni atom adsorbed on In₂O₃(111), and (iii) a small cluster of eight Ni atoms adsorbed on In₂O₃(111). Genetic algorithms (GAs) are used to identify the optimum structure of the Ni₈ clusters on the In₂O₃ surface

SUBMITTER: Cannizzaro F 

PROVIDER: S-EPMC9903295 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature