Experiments and theoretical calculations for N2O physisorption on ceria(111)
(English)Manuscript (Other academic)
We have investigated N2O physisorption on the CeO2(111) surface using electronic structure calculations for embedded cluster and periodic slab models. Infrared (IR) measurements were performed and give < 0 and > 0, with respect to the gas phase. For the adsorption of single N2O molecules we found two adsorption modes with similar interaction energies, one with the N-end of the molecule pointing to an Ce ion on the surface (E = 0.36 eV at the MP2 level) and one with the O-end pointing to an Ce ion on thesurface ( = 0.33 eV at the MP2 level). The calculations give (at the B3LYP level) for the N-down case = +20 and = +40 but in the O-down case = -20 and = +20 suggesting that only the O-down case occured in experiment. Calculations with higher N2O coverage and electron correlation treatment beyond MP2 will probably stabilize the O-down mode.
nitrous oxide, ceria, physisorption, vibrational frequencies, B3LYP, MP2, embedded cluster, periodic slab, IR-spectroscopy
Research subject Quantum Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-101210OAI: oai:DiVA.org:uu-101210DiVA: diva2:212078