Rationally designed indium oxide catalysts for CO₂ hydrogenation to methanol with high activity and selectivity

Renewable energy-driven methanol synthesis from CO₂ and green hydrogen is a viable and key process in both the "methanol economy" and "liquid sunshine" visions. Recently, In₂O₃-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 In₂O₃ nanocatalyst. Density functional theory calculations of CO₂ hydrogenation pathways over stable facets of cubic and hexagonal In₂O₃ predict the hexagonal In₂O₃(104) surface to have far superior catalytic performance. This promotes the synthesis and evaluation of In₂O₃ in pure phases with different morphologies. Confirming our theoretical prediction, a novel hexagonal In₂O₃ 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.