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.