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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 28, Number 12
BKCSDE 28(12)
December 20, 2007

Title	Theoretical Study of the Interaction of N₂O with Pd(110)
Author	Dae-Bok Kang
Keywords	Extended Huckel calculations, Palladium, Nitrous oxide
Abstract	N2O has been found from experimental and theoretical considerations to bind on-top to the Pd(110) surface in a tilted end-on fashion via its terminal N atom. We use a frontier orbital description of the bonding interactions in the Pd-N₂O system to obtain molecular insight into the catalytic mechanism of the activation of N₂O by the Pd(110) surface giving rise to the formation of N₂ and O on the surface. For the tilted end-on N₂O binding mode, the LUMO 3π of N₂O has good overlap with the Pd d_σ and d_π orbitals which can serve as the electron donors. The donor-acceptor orbital overlap is favorable for electron transfer from Pd to N₂O and is expected to dominate the surface reaction pathway of N₂O decomposition.
Page	2369 - 0
Full Text	PDF

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