On the theoretical description of the chemisorption of the hydrogen atom on the metallic surface. Calculation of energy interaction of H with hcp Co and Ni surface clusters

On the hydrogen adsorption and dissociation on Cu surfaces and nanorows

“…As it can be seen the interaction of hydrogen molecules with metallic surfaces in general, of Copper in particular, is important for technological purposes and for modeling reactions taking place on solid surfaces [7]. The interaction of hydrogen with transition metal surfaces is a topic of considerable experiments and theoretical calculations, as they are used often to catalyze chemical reactions of industrial interest [8]. The prediction of the elementary processes occurring when H 2 is scattered on a metal surface is one of the main challenges in the field of heterogeneous catalysis [9].…”

Hydrogen Chemisorption on Co(0001) Surface: A DFT Study

“…They reported the adsorption energies for atomic hydrogen adsorbed at atop, bridge, fcc and hcp sites on the Co(0001) surface. The hydrogen adsorption on cobalt was also studied by J. R. Alvarez Collado [4] in the approach of cluster mode and Slater spd atomic basis representation and extrapolation. Zowtiak et al indicated in their work that hydrogen was significantly strongly adsorbed on cobalt surface, with a heat of adsorption 0.56 ~ 0.63 eV/H (equivalently, 13.0 ~ 14.5 kcal/mol) [5]by experiment.…”