The atom cluster model of coal surface is proposed.Quantum chemical ab initio calculation with base set STO 4 31G indicates that the interaction between CH 4 and coal surface is anisotropy and the maximum interaction potential (or adsorption potential) is 2.65 kJ/mol,rotation potential barrier is 1.34 kJ/mol.These results have shown that the adsorption of methane on coal surface should be a physical process (that is,freezing on surface).