Comprehensive Density Functional and Kinetic Monte Carlo Study of CO₂ Hydrogenation on a Well-Defined Ni/CeO₂ Model Catalyst: Role of Eley-Rideal Reactions.

ABSTRACT: A detailed multiscale study of the mechanism of CO₂ hydrogenation on a well-defined Ni/CeO₂ model catalyst is reported that couples periodic density functional theory (DFT) calculations with kinetic Monte Carlo (kMC) simulations. The study includes an analysis of the role of Eley-Rideal elementary steps for the water formation step, which are usually neglected on the overall picture of the mechanism, catalytic activity, and selectivity. The DFT calculations for the chosen model consisting of a Ni₄ cluster supported on CeO₂ (111) show large enough adsorption energies along with low energy barriers that suggest this catalyst to be a good option for high selective CO₂ methanation. The kMC simulations results show a synergic effect between

SUBMITTER: Lozano-Reis P 

PROVIDER: S-EPMC10877572 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature