Abstract
The bonding and the vibrations of isolated NH3 molecules adsorbed in the on-top and the three fold hollow positions of a Ru(001) surface have been studied with the help of a density functional model cluster method. The calculated vibrational frequencies and adsorption energies have been compared to experimental data for the stronger bound α1 state and for the weaker bound α2 state of NH3 on Ru(001). The density functional results support the assignment of the α2 state to surface complexes with on-top located adsorbates. The calculated adsorption energy is smaller for NH3 in the three-fold hollow than in the on-top sites. This finding is at variance with a conceivable assignment of the α1 state to NH3 in hcp three-fold hollow sites of Ru(001).
Original language | English |
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Pages (from-to) | 245-251 |
Number of pages | 7 |
Journal | Journal of Molecular Catalysis A: Chemical |
Volume | 119 |
Issue number | 1-3 |
DOIs | |
State | Published - 23 May 1997 |
Keywords
- Adsorption
- Ammonia
- Ruthenium
- Vibrations