Examining the hydrogenation of CO۲ utilizing a single metal catalyst of Mn embedded intog-C۳N۴ (heptazine).

Examining CO۲ hydrogenation on g-C۳N۴ with a Mn single-atom catalyst via DFT-D۲ calculations, twomechanisms (Route A and B) are proposed, including N atom participation. Route B (Ea=۱.۰۶ eV) outperformsRoute A (Ea=۱.۵۵ eV) in CO۲ hydrogenation, with N atom involvement aiding the reaction. The study providesguidance for designing g-C۳N۴-based catalysts for CO۲ reduction and environmental improvement

کلیدواژه ها:

g-C۳N۴ ، DFT ، hydrogenation