To quantify the role of hydrogen in the catalytic formation of hydrocarbons, the binding
energy of adsorbed hydrogen species on Ni (111) and Co (0001) surfaces was calculated
using density-functional theory within the generalized gradient approximation and the full-
potential linearized augmented planewave method. In order to probe a range of potential
working conditions of nickel and cobalt catalysts, adsorption of hydrogen as a function of
both surface coverage and adsorption site was examined. Our results were in excellent …