Theoretical Studies of the Mechanism of Proton Transfer at the Surface of Zirconium Phosphate

Abstract The mechanism of proton transfer on the surface of zirconium phosphate monohydrate, α-Zr(HPO4)2·H2O (ZrP), has been first investigated by quantum chemistry calculation. The reaction paths and the activation energies along the paths are examined, and the effects of ZrP surface and phosphate groups on the proton conductivity are discussed.