Rationally designed indium oxide catalysts for CO(2) hydrogenation to methanol with high activity and selectivity

Renewable energy-driven methanol synthesis from CO(2) and green hydrogen is a viable and key process in both the “methanol economy” and “liquid sunshine” visions. Recently, In(2)O(3)-based catalysts have shown great promise in overcoming the disadvantages of traditional Cu-based catalysts. Here, we report a successful case of theory-guided rational design of a much higher performance In(2)O(3) nanocatalyst. Density functional theory calculations of CO(2) hydrogenation pathways over stable facets of cubic and hexagonal In(2)O(3) predict the hexagonal In(2)O(3)(104) surface to have far superior catalytic performance. This promotes the synthesis and evaluation of In(2)O(3) in pure phases with different morphologies. Confirming our theoretical prediction, a novel hexagonal In(2)O(3) nanomaterial with high proportion of the exposed {104} surface exhibits the highest activity and methanol selectivity with high catalytic stability. The synergy between theory and experiment proves highly effective in the rational design and experimental realization of oxide catalysts for industry-relevant reactions.