Interface Promoted CO2 Methanation: A Theoretical Study of Ni/La2O3

Abstract We have conducted theoretical study on Ni/La2O3 interface and clean Ni surface to promote the efficiency of CO2 methanation following experimental observation. A feasible interface between La2O3(0 1 1) and Ni(1 1 1) is constructed with a reasonable mismatch. The evolution of the main intermediates during CO2 methanation together with activation barriers and reaction energies for specific elementary steps are determined for both Ni and interface surfaces. We reveal that the La2O3 phase in the interface plays a part in binding carbon dioxide to form lanthanum carbonate, resulting in an estimated two-order faster reaction rate with respect to the pure Ni surface.