Fig. 6: Catalytic mechanism based on DFT calculations. | Nature Communications

Fig. 6: Catalytic mechanism based on DFT calculations.

From: Stable hydroxyl-anchored CuNi nanocatalysts from CuNiMgAl-LDH thermal reduction for efficient photothermal CO2 conversion

Fig. 6

a Calculated CO2 adsorption energy. b Free energy of hydroxylated and non-hydroxylated Cu3Ni-MA. c Free energy of hydroxylated Cu3Ni-MA and Cu-MA. Energies of the transition states (TS) with respect to CO2 hydrogenation are shown, along with the corresponding calculated models (inset). d Schematic of the proposed mechanism. The grey, blue, yellow, red, pink, and brown balls represent Ni, Cu, Mg, O, H, and C atoms, respectively.

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