First principles analysis of proton conduction behavior in electrolytes of protonic ceramic fuel cells

Proton conduction behaviors in oxides have theoretically been investigated in a first-principles manner, taking several proton-conducting oxides with various crystal structures as model systems. The local structures around proton sites and the migration mechanisms greatly depend on the types and connections of oxygen polyhedral units in the crystal lattices. Consequently, the proton mobilities have strong correlation with the dimension of oxygen polyhedral network and the number of crystallographic oxygen sites in the proton long-range conduction pathways.