Abstract
The adsorption of ammonia on the [111] surface of Ni is treated by using a many-electron embedding theory to describe the electronic bonding, modeling the lattice as a 28-atom, three-layer cluster. Ab initio valence orbital CI calculations carried out on a local surface region permit an accurate description of bonding at the surface. Molecular NH 3 adsorbed on the Ni(111) surface at an atop site and a fcc threefold site as well as a bridge site are of comparable stability, with adsorption energies of 19, 18, and 17 kcal/mol and with Ni-N equilibrium distances of 2.12, 2.78, and 2.74 A, respectively; ammonia bonds to the substrate via the N atom with the H's pointing away from the surface
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