Appliction of the computer simulation methods in the field of heterogeneous catalysis were reviwed. The review is illustrated by the calculations of the methane reforming process. Molecular dynamics was used to simulate the structure of neat Pd, Ni metals surfaces and of Pd, Ni layers supported on graphite and on MgO. Quantum calculations based on the density functional theory allowed us to estimate the energy effects associated with adsorption, activation and dissociation of CH4 and CO2 molecules on metal clusters representing the catalyst surface. Potential energy surfaces were calculated describing the interactions of the H and O atoms and CO and OH molecules with the metal clusters. Quantum calculations of the dynamics of surface reactions were illustrated by the reaction CO2 + O --> 2CO.