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Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
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- Shao, Yunqi (author)
- Uppsala universitet,Strukturkemi
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- Hellström, Matti (author)
- Univ Göttingen, Inst Phys Chem Theoret Chem, Tammannstr 6, D-37077 Göttingen, Germany; Software Chem & Mat BV, De Boelelaan 1083, NL-1081 HV Amsterdam, Netherlands
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- Yllö, Are (author)
- Uppsala universitet,Institutionen för kemi - Ångström
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- 2020
- 2020
- English.
- In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 22:19, s. 10426-10430
- Journal article (peer-reviewed)
Abstract
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- Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the performance of these devices, which are often operated at elevated temperatures, its temperature dependence is of significant interest. Here we use NaOH as a prototypical example of alkaline electrolytes, and for this system we have carried out reactive molecular dynamics simulations with an experimentally verified high-dimensional neural network potential derived from density-functional theory calculations. It is found that in concentrated NaOH solutions elevated temperatures enhance both the contributions of proton transfer to the ionic conductivity and deviations from the Nernst-Einstein relation. These findings are expected to be of practical relevance for electrochemical devices based on alkaline electrolyte solutions.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
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- Shao, Yunqi
- Hellström, Matti
- Yllö, Are
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- Zhang, Chao
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