Journal
CHEMISTRY LETTERS
Volume 39, Issue 7, Pages 736-737Publisher
CHEMICAL SOC JAPAN
DOI: 10.1246/cl.2010.736
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The mechanism of proton transfer on the surface of zirconium phosphate monohydrate, alpha-Zr(HPO4)(2)center dot 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.
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