According to the theory of quantum chemistry,using the generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhof (PBE) algorithm,the adsorption energy of NaCl (110) on Fe2O3 (110),Al2O3 (110) and NiO (110) surface was calculated respectively.The results show that the adsorption energy of Fe2O3 (110) and NaCl(110) is-1 592.576 9 eV,the adsorption energy of Al2O3 (110) and NaCl (110) is-348.856 eV and the adsorption energy of NiO (110) and NaCl (110) is-16.022 9 eV.According to the adsorption theory that the bigger the adsorption energy is,the stabler the adsorption structure is and the more serious the situation of slagging and fouling is,the magnitude of the adsorption energy is positively correlated with the slagging,so the fusion characteristics of coal can be predicted effectively by the theoretical calculation of quantum chemistry.