The influence of the local structure on proton transport in a solid oxide proton conductor La0.8Ba1.2GaO3.9
| Autor: | Niina Jalarvo, Zhonghe Bi, Craig A. Bridges, Panchapakesan Ganesh, Yongqiang Cheng, Janakiraman Balachandran, Mariappan Parans Paranthaman, Luke L. Daemen |
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| Rok vydání: | 2017 |
| Předmět: |
Proton
Renewable Energy Sustainability and the Environment Chemistry Hydrogen bond Ab initio Ionic bonding 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Inelastic neutron scattering 0104 chemical sciences Ion Chemical physics Computational chemistry Proton transport General Materials Science 0210 nano-technology Proton conductor |
| Zdroj: | Journal of Materials Chemistry A. 5:15507-15511 |
| ISSN: | 2050-7496 2050-7488 |
| Popis: | The local structure around the mobile ions influences their dynamics. The knowledge about the relationship between these properties is of fundamental importance and may lead the way for development of improved solid state ionic conductors. In this study, we use inelastic neutron scattering and ab initio modeling to study a representative proton conductor, La0.8Ba1.2GaO3.9, where different local structures are possible for the same stoichiometry. The intrinsic correlations between the local bonding environment and the dynamical behavior of protons are presented. In particular, we identify how the local Ba/La concentration affects the proton vibrational frequencies, hydrogen bond strength, O–H rotations and in turn long-range proton mobility. Further, possible mechanism for proton transport, through the inter-tetrahedral bond switching, O–H rotations and tetrahedral reorientation is anticipated. |
| Databáze: | OpenAIRE |
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