Analysis of Reaction Mechanisms in CO<sub>2</sub> Methanation Using Quantum Chemical Calculations

This study systematically investigates the catalytic performance of Ni‐supported metal oxide catalysts in CO2 methanation, focusing on seven supports: ZrO2, α-Al2O3, γ-Al2O3, MgO, TiO2, ZnO, and CeO2. In response to carbon utilization demands, CO2 methanation, converting CO2 and H2 into synthetic methane, provides a promising route for renewable fuel production and energy storage.