Publication:
QC and MD Modelling for Predicting the Electrochemical Stability Window of Electrolytes: New Estimating Algorithm

Дата
2022
Авторы
Dobrovolsky, Y. A.
Ilyina, M. G.
Khamitov, E. M.
Borisevich, S. S.
Journal Title
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Научные группы
Организационные подразделения
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Организационная единица
Институт интеллектуальных кибернетических систем
Цель ИИКС и стратегия развития - это подготовка кадров, способных противостоять современным угрозам и вызовам, обладающих знаниями и компетенциями в области кибернетики, информационной и финансовой безопасности для решения задач разработки базового программного обеспечения, повышения защищенности критически важных информационных систем и противодействия отмыванию денег, полученных преступным путем, и финансированию терроризма.
Выпуск журнала
Аннотация
The electrolyte is an important component of lithium-ion batteries, especially when it comes to cycling high-voltage cathode materials. In this paper, we propose an algorithm for estimating both the oxidising and reducing potential of electrolytes using molecular dynamics and quantum chemistry techniques. This algorithm can help to determine the composition and structure of the solvate complexes formed when a salt is dissolved in a mixture of solvents. To develop and confirm the efficiency of the algorithm, LiBF4 solutions in binary mixtures of ethylene carbonate (EC)/dimethyl carbonate (DMC) and sulfolane (SL)/dimethyl carbonate (DMC) were studied. The structure and composition of the complexes formed in these systems were determined according to molecular dynamics. Quantum chemical estimation of the thermodynamic and oxidative stability of solvate complexes made it possible to establish which complexes make the most significant contribution to the electrochemical stability of the electrolyte system. This method can also be used to determine the additive value of the oxidation and reduction potentials of the electrolyte, along with the contribution of each complex to the overall stability of the electrolyte. Theoretical calculations were confirmed experimentally in the course of studying electrolytes by step-by-step polarisation using inert electrodes. Thus, the main aim of the study is to demonstrate the possibility of using the developed algorithm to select the optimal composition and solvent ratio to achieve predicted redox stability.
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Цитирование
QC and MD Modelling for Predicting the Electrochemical Stability Window of Electrolytes: New Estimating Algorithm / Dobrovolsky, Y. A. [et al.] // Batteries. - 2022. - 8. - № 12. - 10.3390/batteries8120292
URI
https://www.doi.org/10.3390/batteries8120292
 https://www.scopus.com/record/display.uri?eid=2-s2.0-85144713848&origin=resultslist
 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000900258200001
 https://openrepository.mephi.ru/handle/123456789/27767
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