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

摘要

N2O has been found from experimental and theoretical considerations to bind on-top to the Pd(l 10) 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(l 10) surface giving rise to the formation of N2 and O on the surface.For the tilted end-on N2O binding mode,the LUMO In of N2O has good overlap with the Pd d_(sigma) and d_(pi) 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.