Open Access
Molecules, volume 25, issue 6, pages 1271
Structure and Dynamics of the Superprotonic Conductor Caesium Hydrogen Sulfate, CsHSO4
Publication type: Journal Article
Publication date: 2020-03-11
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Abstract
We have investigated caesium hydrogen sulfate, CsHSO4, in all three of its ambient pressure phases by total scattering neutron diffraction, inelastic neutron scattering (INS) and Raman spectroscopies and periodic density functional theory calculations. Above 140 °C, CsHSO4 undergoes a phase transition to a superprotonic conductor that has potential application in intermediate temperature fuel cells. Total scattering neutron diffraction data clearly show that all the existing structures of this phase are unable to describe the local structure, because they have either partial occupancies of the atoms and/or non-physical O–H distances. Knowledge of the local structure is crucial because it is this that determines the conduction mechanism. Starting from one of the previous models, we have generated a new structure that has no partial occupancies and reasonable O–H distances. After geometry optimisation, the calculated radial distribution function is in reasonable agreement with the experimental data, as are the calculated and observed INS and Raman spectra. This work is particularly notable in that we have measured INS spectra in the O–H stretch region above room temperature, which is extremely rare. The INS spectra have the enormous advantage that the electrical anharmonicity that complicates the infrared spectra is absent and the stretch modes are plainly seen.
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Parker S., Cavaye H., Callear S. K. Structure and Dynamics of the Superprotonic Conductor Caesium Hydrogen Sulfate, CsHSO4 // Molecules. 2020. Vol. 25. No. 6. p. 1271.
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Parker S., Cavaye H., Callear S. K. Structure and Dynamics of the Superprotonic Conductor Caesium Hydrogen Sulfate, CsHSO4 // Molecules. 2020. Vol. 25. No. 6. p. 1271.
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TY - JOUR
DO - 10.3390/molecules25061271
UR - https://doi.org/10.3390/molecules25061271
TI - Structure and Dynamics of the Superprotonic Conductor Caesium Hydrogen Sulfate, CsHSO4
T2 - Molecules
AU - Callear, Samantha K.
AU - Parker, S. F.
AU - Cavaye, Hamish
PY - 2020
DA - 2020/03/11 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 1271
IS - 6
VL - 25
SN - 1420-3049
SN - 1420-3049
ER -
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@article{2020_Parker,
author = {Samantha K. Callear and S. F. Parker and Hamish Cavaye},
title = {Structure and Dynamics of the Superprotonic Conductor Caesium Hydrogen Sulfate, CsHSO4},
journal = {Molecules},
year = {2020},
volume = {25},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {mar},
url = {https://doi.org/10.3390/molecules25061271},
number = {6},
pages = {1271},
doi = {10.3390/molecules25061271}
}
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Parker, S. F., et al. “Structure and Dynamics of the Superprotonic Conductor Caesium Hydrogen Sulfate, CsHSO4.” Molecules, vol. 25, no. 6, Mar. 2020, p. 1271. https://doi.org/10.3390/molecules25061271.