The influence of the local structure on proton transport in a solid oxide proton conductor La 0.8 Ba 1.2 GaO 3.9

Cheng, Yongqiang; Balachandran, Janakiraman; Bi, Zhonghe; Bridges, Craig A.; Paranthaman, Mariappan Parans; Daemen, Luke L.; Ganesh, P.; Jalarvo, Niina

doi:10.1039/c7ta01396e

Title: The influence of the local structure on proton transport in a solid oxide proton conductor La _0.8 Ba _1.2 GaO _3.9

Journal Article · Tue Jul 18 00:00:00 EDT 2017 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c7ta01396e· OSTI ID:1399382

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division; Julich Research Centre (Germany)

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. Here, we use inelastic neutron scattering and ab initio modeling to study a representative proton conductor, La_0.8Ba_1.2GaO_3.9, 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. Furthermore, possible mechanism for proton transport, through the inter-tetrahedral bond switching, O–H rotations and tetrahedral reorientation is anticipated.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1399382

Journal Information:: Journal of Materials Chemistry. A, Vol. 5, Issue 30; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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Neutron Instruments for Research in Coordination Chemistry: Neutron Instruments for Research in Coordination Chemistry Xue, Zi-Ling; Ramirez-Cuesta, Anibal J.; Brown, Craig M. European Journal of Inorganic Chemistry, Vol. 2019, Issue 8 https://doi.org/10.1002/ejic.201801076	journal	January 2019
Disorder in La _{1− x} Ba _{1+ x} GaO _{4− x /2} ionic conductor: resolving the pair distribution function through insight from first-principles modeling Coduri, Mauro; Casolo, Simone; Jalarvo, Niina Journal of Applied Crystallography, Vol. 52, Issue 4 https://doi.org/10.1107/s1600576719008033	journal	June 2019
Disorder in La _{1− x} Ba _{1+ x} GaO _{4− x /2} ionic conductor: resolving the pair distribution function through insight from first-principles modeling Coduri, Mauro; Casolo, Simone; Jalarvo, Niina International Union of Crystallography (IUCr) https://doi.org/10.1107/s1600576719008033/kc5093sup1.pdf	text	January 2019

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Title: The influence of the local structure on proton transport in a solid oxide proton conductor La 0.8 Ba 1.2 GaO 3.9

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Title: The influence of the local structure on proton transport in a solid oxide proton conductor La _0.8 Ba _1.2 GaO _3.9