Combined experimental and modelling studies of proton conducting La1−xBa1+xGaO4−x/2: proton location and dopant site selectivity

E. Kendrick; K. S. Knight; M. S. Islam; P. R. Slater

doi:10.1039/C0JM02039G

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Journal of Materials Chemistry

Issue 46, 2010

Journal of Materials Chemistry was published between 1991 and 2012. From issue 1, 2013, it was replaced by three new journals: Journal of Materials Chemistry A, B and C

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Combined experimental and modelling studies of proton conducting La_1−xBa₁₊xGaO_4−x/2: proton location and dopant site selectivity

E. Kendrick,^a K. S. Knight,^b M. S. Islam^c and P. R. Slater*^d

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Chemical Sciences, University of Surrey, Guildford, Surrey, UK

ISIS Facility, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, UK

Department of Chemistry, University of Bath, Bath, UK

School of Chemistry, University of Birmingham, Birmingham, UK
E-mail: p.r.slater@bham.ac.uk

J. Mater. Chem., 2010,20, 10412-10416

DOI: 10.1039/C0JM02039G
Received 28 Jun 2010, Accepted 07 Sep 2010
First published online 24 Sep 2010

This article is part of themed collection: Modelling of Materials

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Abstract
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In this paper, neutron diffraction studies are reported on the La_1−xBa₁₊xGaO_4−x/2 system in order to locate the proton sites. Difference Fourier maps suggested the presence of unfitted nuclear density (negative for H₂O treated samples and positive for D₂O treated samples) adjacent to the O3 and O4 sites, giving sensible O–H/D distances. The results therefore indicate more than one proton site, consistent with modelling studies which suggested that there was little difference between the proton defect energies for different oxygen sites. The results indicate a mixture of inter- and intra-tetrahedra H-bonding interactions, with the shortest interaction being of the order of 2 Å. Further modelling studies into dopant site selectivity are also reported which indicate that charge and size effects dominate the solution energies.

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Combined experimental and modelling studies of proton conducting La1−xBa1+xGaO4−x/2: proton location and dopant site selectivity

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Combined experimental and modelling studies of proton conducting La_1−xBa₁₊xGaO_4−x/2: proton location and dopant site selectivity