Abstract: The level of carbon dioxide (CO2) in the atmosphere is increasing at an alarming rate. As a result, it has become vital for chemists, environmentalists and other concerned scientists to find ways of transforming undesirable CO₂ to fuels and other harmless and valuable chemicals. Among the approaches used for CO₂ conversion, metal-based and metal-free catalysis are the most commonly used technologies. Although encouraging results have been obtained in electrocatalytic, photocatalytic, and photoelectrochemical CO₂ reduction and hydrogenation, obtaining selective and stable catalysts at lower temperature has remained a challenge. Un-derstanding the details of the reaction mechanisms is also another challenge. Computational studies using density functional theory (DFT) have potentials in alleviating such challenges. In this minireview, we highlight the promising areas where DFT can contribute and the challenges related to such computational studies aiming to show the already available opportunities for further improvements in the field.

Key words: CO₂ reduction, density functional theory, computational studies, catalysis