Joint Experimental and Computational 17 O and 1 H Solid State NMR Study of Ba 2 In 2 O 4 (OH) 2 Structure and Dynamics
Abstract
Here, a structural characterization of the hydrated form of the brownmillerite-type phase Ba2In2O5, Ba2In2O4(OH)2, is reported using experimental multinuclear NMR spectroscopy and density functional theory (DFT) energy and GIPAW NMR calculations. When the oxygen ions from H2O fill the inherent O vacancies of the brownmillerite structure, one of the water protons remains in the same layer (O3) while the second proton is located in the neighboring layer (O2) in sites with partial occupancies, as previously demonstrated by Jayaraman et al. (Solid State Ionics 2004, 170, 25–32) using X-ray and neutron studies. Calculations of possible proton arrangements within the partially occupied layer of Ba2In2O4(OH)2 yield a set of low energy structures; GIPAW NMR calculations on these configurations yield 1H and 17O chemical shifts and peak intensity ratios, which are then used to help assign the experimental MAS NMR spectra. Three distinct 1H resonances in a 2:1:1 ratio are obtained experimentally, the most intense resonance being assigned to the proton in the O3 layer. The two weaker signals are due to O2 layer protons, one set hydrogen bonding to the O3 layer and the other hydrogen bonding alternately toward the O3 and O1 layers. 1H magnetization exchange experiments reveal that all threemore »
- Authors:
-
- Department of Chemistry, Stony Brook University, Stony Brook, New York 11794-3400, United States, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
- Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
- Department of Materials Science and Engineering, University of Wisconsin, Madison, Wisconsin 53706, United States
- Publication Date:
- Research Org.:
- Univ. of Houston, TX (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1203820
- Alternate Identifier(s):
- OSTI ID: 1452841
- Grant/Contract Number:
- SC0001284; AC02-98CH10886
- Resource Type:
- Published Article
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Name: Chemistry of Materials Journal Volume: 27 Journal Issue: 11; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Dervişoğlu, Rıza, Middlemiss, Derek S., Blanc, Frédéric, Lee, Yueh-Lin, Morgan, Dane, and Grey, Clare P. Joint Experimental and Computational 17 O and 1 H Solid State NMR Study of Ba 2 In 2 O 4 (OH) 2 Structure and Dynamics. United States: N. p., 2015.
Web. doi:10.1021/acs.chemmater.5b00328.
Dervişoğlu, Rıza, Middlemiss, Derek S., Blanc, Frédéric, Lee, Yueh-Lin, Morgan, Dane, & Grey, Clare P. Joint Experimental and Computational 17 O and 1 H Solid State NMR Study of Ba 2 In 2 O 4 (OH) 2 Structure and Dynamics. United States. https://doi.org/10.1021/acs.chemmater.5b00328
Dervişoğlu, Rıza, Middlemiss, Derek S., Blanc, Frédéric, Lee, Yueh-Lin, Morgan, Dane, and Grey, Clare P. Fri .
"Joint Experimental and Computational 17 O and 1 H Solid State NMR Study of Ba 2 In 2 O 4 (OH) 2 Structure and Dynamics". United States. https://doi.org/10.1021/acs.chemmater.5b00328.
@article{osti_1203820,
title = {Joint Experimental and Computational 17 O and 1 H Solid State NMR Study of Ba 2 In 2 O 4 (OH) 2 Structure and Dynamics},
author = {Dervişoğlu, Rıza and Middlemiss, Derek S. and Blanc, Frédéric and Lee, Yueh-Lin and Morgan, Dane and Grey, Clare P.},
abstractNote = {Here, a structural characterization of the hydrated form of the brownmillerite-type phase Ba2In2O5, Ba2In2O4(OH)2, is reported using experimental multinuclear NMR spectroscopy and density functional theory (DFT) energy and GIPAW NMR calculations. When the oxygen ions from H2O fill the inherent O vacancies of the brownmillerite structure, one of the water protons remains in the same layer (O3) while the second proton is located in the neighboring layer (O2) in sites with partial occupancies, as previously demonstrated by Jayaraman et al. (Solid State Ionics 2004, 170, 25–32) using X-ray and neutron studies. Calculations of possible proton arrangements within the partially occupied layer of Ba2In2O4(OH)2 yield a set of low energy structures; GIPAW NMR calculations on these configurations yield 1H and 17O chemical shifts and peak intensity ratios, which are then used to help assign the experimental MAS NMR spectra. Three distinct 1H resonances in a 2:1:1 ratio are obtained experimentally, the most intense resonance being assigned to the proton in the O3 layer. The two weaker signals are due to O2 layer protons, one set hydrogen bonding to the O3 layer and the other hydrogen bonding alternately toward the O3 and O1 layers. 1H magnetization exchange experiments reveal that all three resonances originate from protons in the same crystallographic phase, the protons exchanging with each other above approximately 150 °C. Three distinct types of oxygen atoms are evident from the DFT GIPAW calculations bare oxygens (O), oxygens directly bonded to a proton (H-donor O), and oxygen ions that are hydrogen bonded to a proton (H-acceptor O). The 17O calculated shifts and quadrupolar parameters are used to assign the experimental spectra, the assignments being confirmed by 1H–17O double resonance experiments.},
doi = {10.1021/acs.chemmater.5b00328},
journal = {Chemistry of Materials},
number = 11,
volume = 27,
place = {United States},
year = {Fri May 22 00:00:00 EDT 2015},
month = {Fri May 22 00:00:00 EDT 2015}
}
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https://doi.org/10.1021/acs.chemmater.5b00328
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