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Experimental measurements and DFT atomistic modelling were conducted to elucidate the mechanisms for gasification chemistry of char with CO2 gas. The molecular models used were based on experimental representations of coal chars derived from the vitrinite-and inertinite-rich South African coals at 1000 . The HRTEM and XRD techniques were used to construct parallelogram-shaped PAH stacks of highest frequency in the vitrinite-rich (7x7) and intertinite-rich (11x11) char structures. Computations were executed to get the nucleophillic Fukui functions, at DFT-DNP level, to elucidate the nature and proportions of carbon active sites and quantify their reactivity. The DFT-DNP-computed reaction pathways and transition states, to obtain the energy of reaction and activation energies for the gasification reactions of CO2 with active carbon sites were examined. These results were compared with TGA experimental results at 900-980 . The mean nucleophillic Fukui function of the H-terminated char models and active sites located at similar edge positions

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