Investigation of the CO۲ reduction reaction employing Cr single metal catalyst embeddedonto g-C۳N۴ (heptazine).

The study explores mechanisms of CO۲ hydrogenation (Route A and B) with Cr single-atom catalyst ong-C۳N۴ using DFT-D۲ calculations. In Route A, H atom separation is the rate-determining step with barrier energyof ۱.۶۴ eV, while in Route B, it's formic acid formation with barrier energy about ۲.۷۳ eV. Chromium enhancesthis reaction in Route A, providing insights for designing g-C۳N۴-based catalysts for CO۲ reduction andelimination.

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Graphitic carbon nitride ، g-C۳N۴ ، CO۲ reduction reaction