Molecule–surface interaction: dissociative chemisorption of a D2 (v=0, j=0) molecule on rigid low index Ni surfaces

Abstract

Abstract D2 + Ni-surface collision system has been studied by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of a D2 molecule on rigid Ni(1 0 0), Ni(1 1 0) and Ni(1 1 1) surfaces are investigated. Interactions between the molecule and Ni surfaces were described by a LEPS potential. The contour plots of the LEPS function is presented as functions of the distances between the center of mass of the D2 and surface, and between the two deuterium atoms (D–D) for topologically different sites of the surfaces. Dissociative chemisorption probabilities of the D2 (v=0, j=0) molecule on various sites of the surfaces are presented for different translation energies between 0.001 and 1.0 eV. The probabilities obtained at each collision site have unique behavior. At low collision energies indirect processes enhance the reactivity. The results are compared with the available studies. The physical mechanisms underlying the results are discussed.