Abstract
A semiempirical potential used to model catalytic reactions occurring on solid surfaces as well as gas–solid energy transfer has been generalized to include the possibility of removal of atoms from the surface. Hence, the model is appropriate for future dynamical studies of combustion of solids, erosion, etc. A comparison is made between the present model and a pairwise additive potential for molecular hydrogen interacting with an iron surface. Unlike the pairwise additive approximation, the present semiempirical potential is capable of generating the experimental activation barrier to adsorption and the absence of molecular adsorption.
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