Computer modelling of structural and energetic properties of supported metal catalysts

The paper presents some models used in the investigation of the electronic chemisorption theory applied in the electronic structure of the supported metal catalysts used in the H/D isotopic exchange reaction and in the catalytic recombined process of hydrogen from the nuclear power reactors. The chemisorption of the hydrogen atom on a transition-metal surface is treated theoretically on the Anderson-Grimley-Newns Hamiltonian in a Hartree-Fock approximation basis. A simple expression for the chemisorption energy EB is obtained. The metal Ni bulk eigenfunctions and eigenvalues are determined by the Symmetrized Augmented Plane Wave Method. (Author)