H2O/Ni(100) and NH3/Ni(100): A computational approach
- 15 September 1985
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (6), 3129-3133
- https://doi.org/10.1063/1.449219
Abstract
The adsorption of NH3 and H2O on the Ni(100) is treated using a cluster model. The adsorption is found to have only a small effect on the HXH angle. Rotation about the principal ligand axis requires virtually no energy. Ligand tilts of 15° are found to require small amounts of energy, leading to the suggestion that the ESDIAD signal is a result excited tilting modes, not a change in the HXH angle. For H2O additional bending modes are considered and all are found to be quite flat in energy.Keywords
This publication has 19 references indexed in Scilit:
- Adsorption of ammonia on the Al(111) surface: Theoretical studiesPhysical Review B, 1985
- A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al4CO and Al4NH3The Journal of Chemical Physics, 1984
- Adsorption of water monomers on Cu(100) and Pd(100) at low temperaturesChemical Physics Letters, 1984
- Interaction of NH3 with adsorbed oxygen and sodium on Ru(OO1): Evidence for both local and long-range interactionsChemical Physics Letters, 1983
- Intermediate product identification for ammonia decomposition at Ni (110)Surface Science, 1983
- Orientation of water adsorbed on Cu(110)Surface Science, 1983
- Interaction of NH3 with oxygen-predosed Ni(111)Surface Science, 1982
- The adsorption of H2O on Ni(111); influence of preadsorbed oxygen on azimuthal orderingSurface Science, 1982
- The structure of NH3 on Ni(111)Journal of Vacuum Science and Technology, 1981
- Surface Science and Catalysis—Studies on the Mechanism of Ammonia Synthesis: The P. H. Emmett Award AddressCatalysis Reviews, 1980