Y:BaZrO3 perovskite compounds II: designing protonic conduction by using MD models

Chemistry, an Asian Journal
Antonio CammarataDario Duca

Abstract

The proton dynamics in Y-doped BaZrO(3) derivatives, in particular the different dopant environments within a Pm3m cubic framework, were studied by using classical molecular dynamics (MD) calculations. Single- and double substitution of zirconium by yttrium atoms was considered. The presence of yttrium induced variations in the surrounding oxygen sites, according to their local geometrical arrangements. The differences among such distinct oxygen sites became evident when protons interacted with them and upon changes in the temperature. So, different proton transfer pathways, which had different energy barriers, characterized the topologically different oxygen sites. The experimental proton-hopping activation energy was only reproduced in those structures in which two yttrium atoms formed a Y-O-Y arrangement, which also acted as multilevel protonic traps. Protonic conduction in these materials could be improved by avoiding such yttrium clustering, hence preventing the formation of the protonic traps.

References

Sep 29, 2004·Dalton Transactions : an International Journal of Inorganic Chemistry·M Saiful IslamTim Dinges
May 13, 2009·The Journal of Physical Chemistry. a·Antonio CammarataDario Duca
Feb 15, 2011·The Journal of Physical Chemistry. a·Antonio CammarataDario Duca
May 10, 2012·Chemistry, an Asian Journal·Antonio CammarataDario Duca

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Citations

Sep 23, 2014·The Journal of Chemical Physics·Antonio Cammarata, James M Rondinelli
May 10, 2012·Chemistry, an Asian Journal·Antonio CammarataDario Duca
Jan 29, 2014·Physical Chemistry Chemical Physics : PCCP·James A DawsonIsao Tanaka

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