Abstract
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.
Highlights
Yunqi Shao, a Matti Hellstrom, bc Are Yllo,a Jonas Mindemark, a Kersti Hermansson, a Jorg Behler b and Chao Zhang *a
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
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. Because of their excellent ionic conductivity and high roomtemperature solubility, alkaline electrolyte solutions are widely used in electrochemical devices such as rechargeable batteries and alkaline fuel cells.[1,2]
Summary
Yunqi Shao, a Matti Hellstrom, bc Are Yllo,a Jonas Mindemark, a Kersti Hermansson, a Jorg Behler b and Chao Zhang *a. Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions†
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