کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1298721 1498371 2008 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Simulation of proton diffusion in In-doped CaZrO3
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Simulation of proton diffusion in In-doped CaZrO3
چکیده انگلیسی

First principles calculations, based on density functional theory, are exploited to investigate the mechanisms and energetics of proton mobility in In-doped CaZrO3. Binding sites for protons in the crystal are provided for a range of local In concentrations. A set of proton transfer hops is identified and associated energy barriers for these proton steps are computed. The calculated lowest energy paths that lead to proton propagation in CaZrO3 exhibit energy barriers in excess of 0.6 eV. Together with previously reported activation energies for proton reorientations and attempt frequencies for proton moves, the present results provide a comprehensive set of data from which the rates of proton migration in In:CaZrO3 may be determined. The use of the data in kinetic Monte Carlo simulations at 1160 K reveals slightly higher proton mobility in In-doped crystal than in the pure CaZrO3. This suggests that dopant–proton trapping, expected from larger binding strengths at In octahedra by 0.1–0.2 eV, is relatively weak and short-ranged.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 179, Issues 21–26, 15 September 2008, Pages 871–874
نویسندگان
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