Abstract: Structural, energetic and vibrational properties of N2O and NH3 molecules adsorbed on Pd(110)-1×2 surface has been studied by density functional theory. It was found that N2O binds weakly to the ridge of the Pd(110)-1×2 surface in two on-top an two bridge stable forms, NH3 adsorption occurs in two on-top forms: on the ridge and on the rows’ side surface of the Pd(110)-1×2. Calculated binding energies are 0.31, 0.25, 0.23 eV for N2O and 0.75, 0.70 eV for NH3 adsorption. Adsorbed species are bound with the surface by terminal nitrogen atom of N2O and nitrogen atom of NH3.The geometry of N2O and NH3 is almost unchanged on adsorption.

Cite: Bryliakova A.A. , Tapilin V.M.
DFT Studies of Adsorbed N2O and NH3 on Pd(110)
EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources” 30 Aug - 4 Sep 2015