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Abstract:
We have calculated adsorption energies for N2O on the MgO (001) surface
using periodic DFT calculations with the B3LYP functional and subsequent
dispersion correction. Additionally a wave function-based correlation
treatment at the MP2 level was performed. Whilst the B3LYP calculation
failed to find a bond state, both the dispersion corrections and the MP2
treatment result in a significantly better description. The best
agreement with experiment is obtained with a dispersion correction via
the D3 scheme. The calculated binding energies are very similar for
adsorption with the nitrogen or the oxygen end towards the surface,
whilst calculated vibrational frequencies of adsorbed N2O match the
experimental values better when assuming an O-down adsorption structure.
(C) 2014 Elsevier B.V. All rights reserved.