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http://dx.doi.org/10.5012/bkcs.2007.28.12.2369

Theoretical Study of the Interaction of N2O with Pd(110)  

Kang, Dae-Bok (Department of Chemistry, Kyungsung University)
Publication Information
Bulletin of the Korean Chemical Society / v.28, no.12, 2007 , pp. 2369-2376 More about this Journal
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 dσ and dπ 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.
Keywords
Extended $H{\ddot{u}}ckel$ calculations; Palladium; Nitrous oxide;
Citations & Related Records
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Times Cited By Web Of Science : 3  (Related Records In Web of Science)
Times Cited By SCOPUS : 2
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