Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3)

► The adsorption of CH4 on coal model surface was studied by the DFT-D3 method. ► The BLYP-D3/aug-cc-pVTZ method was selected after compared with CCSD(T)/CBS method. ► We find the up mode of methane of the investigated complexes is preferred one. ► The CH4-coronene complex can describe the interaction model in coal-methane system. ► Eint difference between the BLYP-D3 and experimental results is within 0.10 kcal/mol.