Summary of Chemical PhD Thesis: Theoretical study of CO2 hydrogenation over Ni5, Ni5/MgO, Ni5/AC catalysts using density functional theory

Purpose: Using the density functional method (DFT) to find out the mechanism of CO2 hydrogenation reaction, the main product, by-products, the optimal reaction path, compare and evaluate the catalytic ability of the Ni5 cluster, Ni5/MgO, and Ni5/AC.