DFT and ML methods for screening of homogeneous/heterogeneous catalysts for C1/C2 products from CO2

Abstract

The global energy demand is promptly rising due to the growth of the world's population, industrialization, and economic development. Traditional fossil fuel resources are used to meet most energy needs.[1] Hence, fossil fuel reserves are diminishing rapidly, and at the present consumption rate, these resources will be exhausted within a few decades.[2-3] Therefore, it is crucial to seek out an alternative, renewable, and carbon-neutral fuel source to fulfill our energy requirements. Hydrogen fuel has garnered considerable interest as an environmentally friendly energy source. However, the primary obstacle concerning hydrogen fuel revolves around storage and transportation.[4-7] Hydrogen can be stored and transported through conversion into value-added chemicals or liquid fuels like HCOOH, CH3OH, C2H4, C2H3OH and others.[8-10] In this regard, there has been considerable focus on the conversion of CO2 in the presence of hydrogen into value-added chemicals and fuels.