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- W2051234013 abstract "Least-energy paths of proton in the structures of HTaWO 6 and HTaWO 6 ·H 2 O have been calculated by the Born model of crystal energy. The atomic charge on O and the repulsive parameters are fitted to reproduce the equilibrium crystal structure of the pyrochlore KNbWO 6 , obtaining z o =−0.70 e . Maps of H + potential energy in the anhydrous compound show that proton hopping occurs between adjacent H sites along edges of (Ta, W)O 6 coordination octahedra, with a theoretical activation energy of 0.60 eV in good agreement with the experimental value (0.66 eV). In the hydrated compound the proton transfer occurs by a similar mechanism, excluding an active role of water molecules. The small experimental activation energy observed in the latter case is probably due to surface conduction induced by humidity at grain boundaries." @default.
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- W2051234013 date "1992-06-01" @default.
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- W2051234013 title "Potential energy maps and H+ conduction mechanism in HTaWO6·xH2O pyrochlore" @default.
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- W2051234013 doi "https://doi.org/10.1016/s0022-4596(05)80235-x" @default.
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