Solid State Ionics, Vol.145, No.1-4, 429-435, 2001
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 -deltaHgamma, Ba2In2O5 + deltaH2 delta and RbHSO4.
Keywords:proton conductors;neutron scattering;first-principles calculations;density functional;strontium cerate;Ba2In2O5;RbHSO4