2009
DOI: 10.1021/jp901074p
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Cation Environment of BaCeO3-Based Protonic Conductors: A Computational Study

Abstract: Geometry calculations were performed on pure BaCeO(3) fragments and on Y- and In-doped derivatives. HF and DFT approaches were used to investigate monoclinic and orthorhombic structures. The computational methods, structural models, and electronic structure investigation protocols were tuned taking into consideration and balancing the consistency of the results against the computational cost. The calculated structures and energetics parameter, as well as the detailed orbital analysis performed on the correspon… Show more

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Cited by 13 publications
(37 citation statements)
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References 69 publications
(139 reference statements)
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“…QM results on Y:BaCeO 3 models allowed us to infer the occurrence of yttrium clustering (i.e., the formation of Y‐O‐Y arrangements) in BaCeO 3 materials 21. 22 The Y:BaZrO 3 D‐2 YBZ model showed two clustered yttrium atoms in the barium zirconate Pm ${\bar 3}$ m 4×3×3 cubic supercell of the D‐BZO model.…”
Section: Resultsmentioning
confidence: 99%
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“…QM results on Y:BaCeO 3 models allowed us to infer the occurrence of yttrium clustering (i.e., the formation of Y‐O‐Y arrangements) in BaCeO 3 materials 21. 22 The Y:BaZrO 3 D‐2 YBZ model showed two clustered yttrium atoms in the barium zirconate Pm ${\bar 3}$ m 4×3×3 cubic supercell of the D‐BZO model.…”
Section: Resultsmentioning
confidence: 99%
“…The crystallographic phase of BaZrO 3 was cubic over a wide range of temperatures15, 16 and retained the same symmetry—belonging to the space group Pm ${\bar 3}$ m —even after a high percentage of yttrium had been introduced 20. Starting from previous QM results on Y:BaCeO 3 models,13, 21, 22 analogous Y:BaZrO 3 perovskitic systems were investigated. For the purposes of this discussion, these results are grouped according to both the content of yttrium and hydrogen in the material models considered.…”
Section: Resultsmentioning
confidence: 99%
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“…The physicochemical properties of BCO doped with a trivalent element (yttrium and, to a lesser extent, indium) have been theoretically studied, 11,12 but no first-principles study has been carried out on hydration/protonation and oxidation of Gd-doped BCO, to the best of our knowledge, although substituting Gd 3+ to Ce 4+ is known to induce a high level of protonic conductivity according to experimental studies. 18,19 And yet, understanding hydration/protonation and oxidation processes at the atomic scale in cerates could help to improve and design new materials for electrolytes or electrodes in fuel cells.…”
Section: ••mentioning
confidence: 99%
“…The crystallographic phase of BaZrO 3 was cubic over a wide range of temperatures32, 33 and it retained the Pm ${\bar 3}$ m space group even when a high percentage of yttrium was added 41. Starting from Y:BaCeO 3 ,23, 24 Y:BaZrO 3 perovskite systems were investigated to determine if the already observed yttrium clustering—to produce Y‐O‐Y arrangements—was a feature of yttrium as a substituent for tetravalent cations in perovskites. Herein, we have grouped the results according to the amount of yttrium and/or hydrogen that was introduced into BaZrO 3 .…”
Section: Resultsmentioning
confidence: 99%