The purpose of this project is the prediction of the activation barriers and enthalpy for elementary steps in the process of Fischer-Tropsch over the surfaces of Fe, Cu and Fe/Cu alloys catalyst by using of UBI-QEP method aiming at finding prediction of the activity and selectivity on the basis of energy criteria.
UBI-QEP methods is based on conservation of bond index of adsorbed molecules and follow the quadratic exponential potential for energy, calculate the enthalpy and activation barriers of reaction pathways in a heterogeneous catalytic process and select the most desirable path to take.
The elementary steps such as dissociation of CO, hydrogenation of carbidic carbon, C-C...