The aim of this project is to investigate the mechanisms of absorption and reactions of H2, O2, HCO2H on the single crystal surfaces of transition metals alloys such as Ni-Cu and Ni-Fe and …as well as the ability to control the properties of the mentioned alloys with change in constitutions percentage. In order to achieve the objectives, Unity Bond Index-Quadratic Exponential Potential, UBI-QEP method have been employed. Using this method, the thermodynamic parameters (heat of adsorption and reaction enthalpy changes) and kinetic parameters (activation energy of the reaction) can be calculated, and using these results, intermediate, and as a result, the mechanism of heterogeneous catalytic...