Intermolecular dynamics and quantum insight of lithium perchlorate in the deep eutectic solvent (DES) solutions with nitriles for energy storage applications

IF 5.5 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers Pub Date : 2025-03-06 DOI:10.1016/j.jtice.2025.106041

Akshay Sharma, Renuka Sharma, Ramesh Chand Thakur

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引用次数: 0

Abstract

Background

Deep eutectic solvents (DESs) in combination with lithium salts are evolving as promising alternative electrolytes for energy storage applications. However, to efficiently develop, produce, and improve DES-based electrolytes, a thorough understanding of the various interactions involved, is essential for elucidating the intermolecular dynamics among all components in the systems.

Methods

We used a combination of experimental thermodynamic techniques, including density and speed of sound measurements, to investigate the physicochemical properties of ethaline DESs with nitriles (acetonitrile and succinonitrile) and lithium salt (LiClO₄). Electrochemical stability, conductivity, and FTIR spectroscopy were employed to explore electrochemical properties and molecular interactions. Computational studies, including optimized structure calculations, interaction energy analysis, and reduced density gradient (RDG) studies, were performed to assess the stability and bonding interactions in these systems.

Significant findings

Our results reveal strong solute-solvent interactions, particularly with increasing LiClO₄ and nitrile concentrations. Temperature derivatives showed that LiClO₄ influences solution structure, acting as a disruptor. FTIR analysis confirmed key hydrogen bonding interactions. Electrochemical studies demonstrated enhanced conductivity, while computational studies supported the observed stability and interaction energies. RDG and density of states (DOS) analysis further confirmed the hydrogen bonding and the stability of the complexes formed in these systems.

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来源期刊

Journal of the Taiwan Institute of Chemical Engineers 工程技术-工程：化工

CiteScore

9.10

自引率

14.00%

发文量

362

审稿时长

35 days

期刊介绍： Journal of the Taiwan Institute of Chemical Engineers (formerly known as Journal of the Chinese Institute of Chemical Engineers) publishes original works, from fundamental principles to practical applications, in the broad field of chemical engineering with special focus on three aspects: Chemical and Biomolecular Science and Technology, Energy and Environmental Science and Technology, and Materials Science and Technology. Authors should choose for their manuscript an appropriate aspect section and a few related classifications when submitting to the journal online.