A combined computational and experimental investigation of the catalytic hydrogenation of carbon dioxide to ethanol
CO2 conversion into value-added products has the advantage of lowering CO2 emissions and producing beneficial chemicals. The conversion of CO2 to C1 molecules including methane, methanol, formaldehyde, etc. has been the subject of extensive investigation in recent years. Comparatively, there aren't many studies on the production of ethanol from CO2 hydrogenation, despite the fact that ethanol is a more desirable product that can be easily converted into high-value molecules like ethylene or used as a blend in gasoline. The main impediment is finding a catalyst with exclusive selectivity to ethanol at high CO2 conversion rates. The catalyst needs to have a few desirable qualities, like a low CO2 activation barrier, low selectivity toward methane (suppress complete hydrogenation), and the ability to promote C-C coupling. The problem of successfully creating an active and selective catalyst for the CO2 hydrogenation to ethanol reaction remains unsolved and is the current bottleneck in commercializing this process. The proposed combined computational and experimental study aims to establish a clear correlation between the intrinsic properties of catalysts and their CO2-activation and C-C coupling ability to design novel catalysts for this process. The strategy is to computationally screen the existing popular catalysts for this reaction (employing state-of-the-art quantum computational tools) based on the above characteristics and provide mechanistic insights into the CO2 to ethanol conversion reaction. The knowledge gained from these computational studies will guide in synthesizing more efficient catalysts for this reaction and eventually bring this technology from research laboratories to industry.