International Journal of Advanced Chemistry Research

International Journal of Advanced Chemistry Research

Online ISSN: 2664-679X
Print ISSN: 2664-6781

International Journal of Advanced Chemistry Research
Online and Print Journal   |   Indexed Journal   |   Refereed Journal   |   Peer Reviewed Journal
International Journal of Advanced Chemistry Research
2020, Vol. 2, Issue 1
Density functional investigation of the adsorption of nitric oxide on palladium clusters (PDN n=1-6)

Abdulhakim A Ahmed, Mohamed A El-Hag Ahmed, Raed M Abouhaddaf

The adsorption of nitric oxide molecule on small palladium clusters (Pdn;n=1–6) has been investigated by the density functional theory. The orientations of nitric oxide to get a nitrosyl (-NO) and Isonitrosyl (-ON) ligands were implemented. The most stable palladium clusters have been used as adsorbate. The resulting nitrosyl and Isonitrosyl palladium complexes always chemisorbs in a bent geometry. The nitrosyl complexes showed higher binding energy, charge donation, HOMO-LUMO gap and u(NO) than their isonitrosy counterparts. Looking to the thermodynamic and kinetic stability of the cluster and their interaction with nitric oxide.
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