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Design and Optimization of Critical Materials for Lithium or Sodium...
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Design and Optimization of Critical Materials for Lithium or Sodium Batteries

A special issue of Batteries (ISSN 2313-0105). This special issue belongs to the section "Lithium-Ion and Solid-State Batteries".

Deadline for manuscript submissions: 8 October 2026 | Viewed by 2744

Special Issue Editors

Dr. Lin Fu

E-Mail Website
Guest Editor
School of Chemistry and Chemical Engineering, Guizhou University, Guiyang 550025, China
Interests: electrode materials and devices for rechargeable lithium/sodium batteries
Special Issues, Collections and Topics in MDPI journals
Dr. Xiancheng Wang

E-Mail Website
Guest Editor
Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430074, China
Interests: high–specific–anode materials for lithium based rechargeable batteries
Dr. Guocheng Li

E-Mail Website
Guest Editor
College of Chemistry and Environmental Engineering, Yangtze University, Jingzhou 434000, China
Interests: high performance anode for solid-state Li metal battery

Special Issue Information

Dear Colleagues,

Lithium and sodium batteries are pivotal for advancing portable electronics, electric vehicles, and grid-scale energy storage. However, challenges related to energy density, cycle life, safety, and cost persist, largely tied to the performance limitations of critical components: cathodes, anodes, and electrolytes. This Special Issue focuses on the rational design and optimization of critical materials—including cathodes, anodes, and electrolytes—for next-generation lithium/sodium batteries. We seek contributions addressing novel material discovery, innovative structure design (e.g., nanostructuring, coatings, composites), and advanced performance optimization strategies for both lithium and sodium batteries, with emphasis on understanding and engineering the interplay between material structure, properties, and electrochemical performance and the goal of fostering breakthroughs that enhance energy density, longevity, rate capability, and safety, accelerating the development of next-generation high-performance and sustainable battery systems.

Potential topics include, but are not limited to, the following:

  1. Advanced Cathode Materials: Design, synthesis, and optimization of high-capacity, stable, and cost-effective cathodes for Li/Na batteries.
  2. Novel Anode Materials: Development and optimization of next-generation anodes beyond graphite/hard carbon (e.g., Si, Sn, P, and Li/Na metal anodes).
  3. Electrolyte Engineering: Design of novel liquid, solid, and hybrid electrolytes (including additives, ionic liquids, and solid-state) for enhanced stability, safety, and performance in Li/Na systems.
  4. Material Structure-Property Relationships: Fundamental studies linking the composition, morphology, nanostructure, and surface chemistry of battery materials to their electrochemical behavior.
  5. Interface Engineering and Interphases: Understanding, characterization, and control of electrode-electrolyte interfaces and solid electrolyte interphase (SEI)/cathode electrolyte interphase (CEI) formation in Li/Na batteries.
  6. Performance Optimization Strategies: Computational and experimental approaches (e.g., doping, coating, composite design, electrode architecture) to enhance energy density, cycle life, rate capability, and safety.
  7. Emerging Material Systems: Exploration of new material concepts (organic, bio-inspired) and application of artificial intelligence/machine learning for accelerated material discovery, design, and optimization.

Dr. Lin Fu
Dr. Xiancheng Wang
Dr. Guocheng Li
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Batteries is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • lithium batteries
  • sodium batteries
  • cathodes
  • anodes
  • electrolytes
  • structure design
  • performance optimization

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Published Papers (2 papers)

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Research

14 pages, 3043 KB  
Article
Enhanced Electrochemical Performance of Surface-Modified LiNi0.5Mn1.5O4 Cathode at High Voltages
by Zeng Yan, Songsong Wang, Fulong Hu, Shuai Lu, Yang Liu, Qian Peng, Zhen Yao and Wei Liu
Batteries 2026, 12(2), 44; https://doi.org/10.3390/batteries12020044 - 26 Jan 2026
Cited by 1 | Viewed by 876
Abstract
Spinel LiNi0.5Mn1.5O4 (LNMO) has emerged as a highly competitive cobalt-free cathode material for higher-energy-density lithium-ion batteries. However, its practical application is hindered by severe capacity degradation, particularly under high-voltage operation. To solve this problem, we put forward a [...] Read more.
Spinel LiNi0.5Mn1.5O4 (LNMO) has emerged as a highly competitive cobalt-free cathode material for higher-energy-density lithium-ion batteries. However, its practical application is hindered by severe capacity degradation, particularly under high-voltage operation. To solve this problem, we put forward a surface modification strategy employing a Li0.4La0.54TiO3 (LLTO) coating. The LLTO coating forms a protective cathode–electrolyte interphase that helps to inhibit interfacial side reactions, enabling enhanced electrochemical performance up to 5 V. As a result, the optimized 1 wt% LLTO-coated LNMO exhibits a remarkable capacity retention of 96.5% after 200 cycles at 0.1 C and delivers a high-rate capacity of 103.5 mAh g−1 at 2 C, significantly outperforming its pristine counterpart (86.8% and 89.6 mAh g−1, respectively). This work provides a viable and efficient surface modification approach for achieving robust high-voltage LNMO cathode material, underscoring its great potential for next-generation energy storage systems. Full article
(This article belongs to the Special Issue Design and Optimization of Critical Materials for Lithium or Sodium Batteries)
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13 pages, 3460 KB  
Article
First-Principles Calculation Study on the Interfacial Stability Between Zr and F Co-Doped Li6PS5Cl and Lithium Metal Anode
by Junbo Zhang, Hailong Zhang, Binbin Chen, Yinlian Ji, Caixia Qian, Jue Wang, Yu Wang, Tiantian Bao, Peipei Chen and Jie Mei
Batteries 2025, 11(12), 456; https://doi.org/10.3390/batteries11120456 - 11 Dec 2025
Viewed by 1492
Abstract
Li-Argyrodite-type Li6PS5Cl solid electrolyte is one of the most extensively investigated and promising materials in the field of all-solid-state batteries. However, its interfacial stability against lithium metal anodes remains challenging. Herein, first-principles calculations were employed to probe the effects [...] Read more.
Li-Argyrodite-type Li6PS5Cl solid electrolyte is one of the most extensively investigated and promising materials in the field of all-solid-state batteries. However, its interfacial stability against lithium metal anodes remains challenging. Herein, first-principles calculations were employed to probe the effects of Zr and F co-doping on the interfacial structural characteristics of Li6P0.9Zr0.1S4.9F0.1Cl solid electrolytes in contact with lithium metal at the atomic scale. Systematic investigations were conducted on interfacial structural stability, electronic structure, lithium-ion transport properties, and stress–strain properties. Theoretical results demonstrate that the formation energy of sulfur on the lithium metal side in the Zr and F co-doped interface is significantly increased, which stems from the strong bonding interactions of Zr–S and P-F bonds. This effectively suppresses sulfur diffusion toward the lithium metal anode, thereby enhancing the interfacial structural stability. Moreover, Zr and F co-doping simultaneously improves both the lithium-ion migration capability and mechanical stress–strain properties at the interface. The maximum strain at the Li/Li6PS5Cl interface increases substantially from 6% to 12% with the implementation of Zr/F co-doping. The Li+ migration barrier at the interface exhibits a reduction of 36%. The insights from this study can serve as a design guideline for engineering high-performance solid electrolytes for all-solid-state batteries. Full article
(This article belongs to the Special Issue Design and Optimization of Critical Materials for Lithium or Sodium Batteries)
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