#Efficient indium oxide catalysts designed for CO2 hydrogenation to methanol

“#Efficient indium oxide catalysts designed for CO2 hydrogenation to methanol”

Catalytic hydrogenation of carbon dioxide (CO₂) is a green and sustainable means of synthesizing commodity chemicals such as methanol. This conversion process is key to realizing the ‘methanol economy’ or creating ‘liquid sunshine,’ both aspects of the circular economy. Recent studies revealed the potential for a family of metal oxides to catalyze this reaction. However, further optimizing their catalytic performance for industrial applications remained a great challenge, mostly due to the difficulties related to the rational design and controlled synthesis of these catalysts.

Motivated by such a challenge, a team jointly led by Profs. Sun Yuhan, Gao Peng, and Li Shenggang at the Shanghai Advanced Research Institute (SARI) of the Chinese Academy of Sciences, reported a successful case of theory-guided rational design of indium oxide (In₂O₃) catalysts for CO₂ hydrogenation to methanol with high activity and selectivity. The new findings were published in the latest issue of Science Advances on June 17.

To rationally design In₂O₃-based nanocatalysts with favorable methanol synthesis performance, researchers carried out extensive density functional theory (DFT) calculations to establish the catalytic mechanism of the In₂O₃catalyst during CO₂hydrogenation to methanol and carbon dioxide by identifying preferred pathways. The computational modeling identified the rarely studied {104} facet of hexagonal In₂O₃ as the most favorable for methanol synthesis.
On the basis of this theoretical prediction, several experimental methods were then employed to synthesize In₂O₃ catalysts in different phases with distinct morphologies.