Researchers at IISc Bengaluru have developed a computational framework that maps 9,389 elementary chemical reactions in CO2 hydrogenation on copper catalysts. Published in Nature Communications, the model predicts methanol and carbon monoxide as the main products, which matches experimental results. Earlier models with just 152 reactions pointed to formic acid and predicted far lower conversion rates. This kind of detailed reaction network gives researchers a clearer picture of how CO2 can be turned into fuels and chemical feedstocks. It also provides a template for studying other catalysts, nitrogen reduction, and water splitting. For anyone tracking carbon utilization and e-fuels, this is a useful step toward making CO2 conversion more practical and less of a black box.
