The combined neutron scattering and first-principles study of solid state protonic conductors

The need for more efficient batteries and fuel cells to be used for vehicle propulsion, photovoltaic energy storage, and self-contained power sources has led to increased effort in the development of improved materials with high proton conductivity. In this paper, we outline the utility of neutron scattering methods in conjunction with first-principles total-energy calculations for characterizing the structure and proton dynamics in such materials, namely, SrCe1−xScxO3−δHy, Ba2In2O5+δH2δ and RbHSO4.