Research Projects

The catalytic conversion of CO2 to gasoline range hydrocarbons (C4 to C12 based hydrocarbons) has attracted the attention of a large scientific community, as they can be economic and environment friendly alternatives to conventional fossil fuel. Therefore, the conversion of CO2 to gasoline range hydrocarbons is very essential and important to replace fossil fuels. Here using the density functional theoretical (DFT) calculations and machine learning (ML) assisted screening, we plan to design earth abundant bulk as well as nanocatalysts (Cu, Zn, Co, Ni, Fe and so on) for the conversion. Previous experimental studies show that CO2 can be converted to various products via different reaction pathways. However, the conversion efficiency and product selectivity are very low for their industrial usages. Therefore, our plan is to understand the reaction mechanism and catalytic requirement using detailed DFT and ML-based calculations to improve their conversion efficiency and product selectivity using earth abundant metal-based catalysts.

0