New Insights into the Development of High-Specific-Energy Battery Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Materials for Energy Applications".

Deadline for manuscript submissions: closed (20 August 2025) | Viewed by 953

Special Issue Editor


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Guest Editor
School of Metallurgy, Northeastern University, Shenyang 110167, China
Interests: advanced energy materials; electrolyte design; energy storage device (lithium/sodium batteries, aqueous zinc-based batteries)

Special Issue Information

Dear Colleagues,

The rapid development of large-scale energy storage, consumer electronics, and electric vehicles has put forward high requirements for the energy density of electrochemical energy storage devices, which makes high-specific-energy batteries a current research hotspot. In large-scale energy storage, the output of renewable energy with high energy density is of great significance to support the development of smart grids. The transportation sector, especially the electric vehicle industry, relies heavily on high-specific-energy batteries to extend driving range, reduce charging times, and improve overall vehicle efficiency. Meanwhile, in consumer electronics, the demand for batteries with a long cycle life and small size is driving the continuous development of battery technology.

However, high-specific-energy battery technologies face significant challenges. Specific capacity, rate performance, cycle life, and active material utilization need to be enhanced for practical applications. These properties depend on the characteristics of the active substance and electrode/electrolyte interface, such as the composition, morphology, and structure. Therefore, researchers should actively develop modification strategies, such as designing material structure, regulating the electrochemical environment, and modifying the electrode/electrolyte interface, to reveal the correlation between the energy storage mechanisms of materials and the electrochemical performance of high-specific-energy batteries.

This Special Issue aims to serve as a platform to collect cutting-edge research from around the world and promote the innovative development of high-specific-energy batteries. By promoting academic exchange and cooperation, we hope to accelerate technological breakthroughs in high-specific-energy batteries and promote the translation of research results into practical applications in various industries.

Dr. Jingyi Luan
Guest Editor

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Keywords

  • high-specific-energy batteries
  • energy storage mechanisms
  • material structure design
  • electrode/electrolyte interface
  • practical applications

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Published Papers (1 paper)

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Research

19 pages, 3739 KB  
Article
Theoretical Insights into the Molecular Interaction in Li-Ion Battery Electrolytes from the Perspective of the Dielectric Continuum Solvation Model
by Yumeng Zhao, Runmin Li, Xiaoxiao Li, Xinsheng Zhao, Yunsong Li and Yuxiao Lin
Crystals 2025, 15(9), 796; https://doi.org/10.3390/cryst15090796 - 8 Sep 2025
Viewed by 598
Abstract
Rational electrolyte design stands as a frontier in the research and development of Li-ion batteries. Nevertheless, detailed investigations about the influence of the dielectric continuum solvation model on molecular interactions are still limited. Herein, we systematically study the impacts of the dielectric constant [...] Read more.
Rational electrolyte design stands as a frontier in the research and development of Li-ion batteries. Nevertheless, detailed investigations about the influence of the dielectric continuum solvation model on molecular interactions are still limited. Herein, we systematically study the impacts of the dielectric constant (ε) on isolated molecules (i.e., ions and solvent molecules), isolated ion pairs, and solvation complexes via density functional theory calculations. The energy shift due to solvation cavity creation is the largest, and charged species always have larger energy shifts than neutral species. For charged species, the energy shifts gradually decrease with a decreasing proportion of Li ions and an increasing proportion of anions, while for neutral species, larger dipole moments lead to higher energy shifts. As predicted by the relative method, the energetic order of ion pairs and solvation complexes in vacuum can be dramatically changed in various dielectric continuums. Furthermore, electrochemical stability windows of charged species change dramatically with ε, while those of neutral species stay almost constant. By clarifying the impacts of dielectric continuum solvation on molecular interactions, we hope to set a benchmark for the molecular interaction calculation, which is critical for the rational design of electrolytes in Li-ion batteries. Full article
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