Engineering innovative catalysts for efficient CO2 reduction toward carbon neutrality

The recent surge in CO 2 emissions from dependency on fossil fuels is degrading ecosystems and upsetting ecological balance. Therefore, this study aims to identify innovative sustainable energy solutions by computationally screening the transition metal carbonitrides (TMCNs) using density functional theory (DFT) as catalytic surfaces to determine the most effective catalysts for CO 2 capture and conversion into green fuels through the electrocatalytic CO 2 reduction reaction (CO 2 RR) under ambient conditions, thereby pioneering their investigation. Multiple reaction pathway(s) have been unrevealed during the CO, formic acid , methane, methanol, and methanediol formation. TiCN was found as a highly active surface for formic acid formation at the lowest possible potential of −0.19 V. TiCN also showed the formation of methane, methanol, and methanediol at predicted potential of −0.52 V. This study offers encouraging evidence of the exceptional effectiveness of TMCNs for CO 2 RR in advancing green fuels and ultimately a carbon-neutral world. • Pioneering study: Transition metal carbonitrides for CO 2 reduction reaction (CO 2 RR). • Highest catalytic activity for formic acid formation is predicted at −0.19 V. • Methanol production was observed at −0.51 V. • TiCN, YCN, VCN, and TaCN were found to be promising for CO 2 RR.