Subash Arjunan

DFT elucidation of the catalytic mechanism for CO2-to-CH4 conversion by a NiFe biomimetic complex.

The electrocatalytic reduction of carbon dioxide (CO2) to methane (CH4) remains a formidable challenge due to the requirement of eight proton-electron transfer steps and the propensity of many catalysts to favour competing pathways. In this study, we use density functional theory (DFT) calculations to elucidate the ful...