Computational mechanistic insights into non-noble-metal-catalysed CO2 conversion

Abstract

The conversion of CO₂ into liquid fuels and value-added fine chemicals is of significant interest for both the environment and the global energy demand. In this frontier article, we highlight viable methods for transforming CO₂ into valuable C1 feedstocks and summarize the key mechanistic aspects obtained by in-depth computational investigations of three important pathways of two-electron CO₂ reduction: (i) CO₂ dissociation to CO (ii) CO₂ dimerization to CO₃²⁻ and CO, and (iii) CO₂ hydrogenation to formate. Lastly, we present our outlook on how theoretically obtained mechanistic insights could be translated into strategies for designing efficient non-noble-metal catalysts for CO₂ reduction.