AI Article Synopsis
- * Molecular dynamics simulations reveal that VO ions tend to form chainlike clusters, but the additives can provide protective layers that prevent this clustering.
- * Among the additives tested, NH is the most effective as it remains stable in both the first and second solvation layers of VO, offering better dispersing properties than Na and K.
Article Abstract
Inorganic ions are considered to be effective additives to improve the temperature stability of all-vanadium redox flow batteries. In this study, molecular dynamics simulation has been performed to study the solvation structure and dynamic properties of VO in the positive electrolyte by doping Na, K, and NH in the presence of VO precipitation. The results show that VO ions aggregate into chainlike clusters in the electrolyte due to the induction of SO. The additives, which are stable in the solvation layers of VO, can work as protective shells to inhibit cluster growth. NH is a superior dispersant compared with Na and K as it can stably exist in both the first solvation layer and the second solvation layer of VO. This work performed the molecular dynamics simulation of the electrolyte of vanadium redox flow batteries, and it gives some insights into the theoretical study of the modification of the cathode electrolyte.
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| http://dx.doi.org/10.1021/acs.jpcb.4c04090 | DOI Listing |
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