Mechanistic studies toward the rational design of oxide catalysts for carbon dioxide hydrogenation

Abstract Computer-assisted rational design of heterogeneous catalysts has become a central theme of computational studies on industrial catalysis, which may contribute significantly to our impending transition from a fossil fuel-based energy and chemical industry into a renewable energy-based one. To this end, integrated research efforts in mechanistic elucidation of the relevant catalytic reactions remain essential, but emphasis must be further placed on the development of effective approaches in the rational design of industrial catalysts, where traditional methodologies must be combined with the new information-based technologies.