Adsorption of CO2/CH4/N2 by different functional groups in coal doped with N, S, and Na atoms: A DFT and GCMC study
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The synergistic adsorption between dopant atoms and functional groups in coal has been investigated by DFT theory and GCMC method, and this dataset is a response to the article "Adsorption of CO2/CH4/N2 by different functional groups in coal doped with N, S, and Na atoms: A DFT and GCMC study".
