Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley–Rideal Reactions
Pablo Lozano-Reis,
Pablo Gamallo,
Ramón Sayós
et al.
Abstract:A detailed multiscale study of the mechanism of CO 2 hydrogenation on a well-defined Ni/CeO 2 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 Ni 4 cluster s… Show more
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