Complementarity of Experimental and Theoretical Nuclear Magnetic Resonance Spectroscopic Studies for the Study of Candidate ITSOFC Electrolytes

摘要

Issues inherent to the determination of the local structure and transport properties of doped oxide phases of interest as candidate intermediate temperature solid oxide fuel cell electrolytes are described. In partial mitigation of such difficulties, an approach combining experimental solid state NMR spectroscopy with periodic DFT-based NMR and total energy calculations is outlined. It is anticipated that this method will permit for the more routine assignment of the NMR spectra of such doped phases, which has been hampered to-date by uncertainties in the ranges anticipated for the spectroscopic parameters of species in novel coordination environments.