Y:BaZrO3 perovskite compounds I: DFT study on the unprotonated and protonated local structures

Chemistry, an Asian Journal
Antonio CammarataDario Duca

Abstract

Y-doped BaZrO(3) derivatives were studied by density functional theory (DFT) to investigate the local arrangements of the octahedral sites in Pm3m cubic frameworks. Single- and double substitution of zirconium by yttrium were considered, including in the presence of a nearby oxygen vacancy. Although the structural symmetry of undoped barium zirconate was not modified after yttrium doping, the presence of yttrium induced several differences in the oxygen sites around it, according to the local geometrical arrangement of yttrium in the host matrix. As an example, the differences between such oxygen sites were shown in the presence of a proton. In this case, different stabilization energies characterized the protonated fragments. Only in those structures, in which two yttrium atoms were neighbors (i.e., formed Y-O-Y moieties), were the relative energy differences between the corresponding proton stable sites in agreement with the order of magnitude of the experimental proton-hopping activation energies. The distribution of such energy differences suggested a grouping of the oxygen atoms into three sets, which had peculiar structural features that weren't easily deducible from their topologies. The existence of proton traps was als...Continue Reading

References

Aug 1, 1971·Proceedings of the National Academy of Sciences of the United States of America
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
Jan 27, 2010·Journal of Physics. Condensed Matter : an Institute of Physics Journal·M A CarpenterT W Darling
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
Mar 7, 2019·Physical Chemistry Chemical Physics : PCCP·L P Putilov, V I Tsidilkovski
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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