Density Functional Theory (DFT) and Beyond for Battery Systems
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Materials for Energy Applications".
Deadline for manuscript submissions: closed (1 April 2025)
Special Issue Editors
Interests: density functional theory; density functional perturbation theory; Hubbard correction, GW; BSE; machine learning force fields; phonon; lithium/natrium ion battery; MOFs; 2D van der Waals (hetero)structures
Interests: battery; fuel cell; electrochemical catalysis; noble-metal nanocrystal; surface-enhanced Raman spectroscopy; oriented attachment growth; density functional simulation; ab inito molecule dynamics; solid-state ionics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Density functional theory (DFT) has proven to be a powerful and versatile tool in the study of a wide range of materials, offering detailed insights into their electronic structure and mechanical, magnetic, and transport properties. It has become especially influential in the field of energy storage systems, where it facilitates a deep understanding of the behavior of materials at the atomic and molecular levels. Beyond traditional DFT, advancements in theoretical approaches are driving innovation, enabling the prediction and design of new materials for improved battery performance, even before experimental validation. This Special Issue, titled "Density Functional Theory (DFT) and Beyond for Battery Systems", will gather original research focused on the application of DFT and related advanced computational techniques to the study and optimization of battery systems. We welcome contributions that explore DFT’s role in addressing key energy storage challenges, such as enhancing energy density, stability, and efficiency.
The topics of interest include but are not limited to the following:
• Theoretical predictions and discovery of novel electrode and electrolyte materials for batteries;
• Computational studies on ionic conductivity and diffusion mechanisms in solid-state and liquid electrolytes;
• Structural, electronic, and electrochemical properties of battery materials;
• The role of defects, doping, and surface/interface effects on battery performance;
• Multiscale modeling approaches combining DFT with other simulation methods to enhance battery design;
• Applications of DFT in next-generation energy storage technologies, such as lithium-ion, sodium-ion, and beyond-lithium batteries;
• Theoretical investigations of degradation mechanisms and strategies for extending battery life.
Dr. S. V. Badalov
Dr. Weiqiang Lv
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 100 words) can be sent to the Editorial Office for announcement on this website.
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. Crystals 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 2100 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
- DFT
- Lithium‐ion battery and natrium-ion battery
- 2D materials
- MOFs
- Machine learning force fields
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