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Cutting-Edge Innovations in Molecular and Nanoscale Engineering for Energy Applications

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: 20 February 2026 | Viewed by 2499

Special Issue Editors


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Guest Editor
Korea Institute of Energy Technology (KENTECH), 200 Hyeokshin-ro, Naju 58330, Jeollanam-do, Republic of Korea
Interests: advanced materials; energy storage materials; supercapacitive; hydrogen production; carbon-based materials; MXene

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Guest Editor
Department of Chemistry, University of Miami, 1301 Memorial Drive, Coral Gables, FL 33146, USA
Interests: crystal engineering; MOFs; metal oxide nanoparticles; composite materials; polyoxometalate; MXene; photocatalyst; adsorbent; drinking water and wastewater treatment; water splitting
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Scope and Aims:

The global pursuit of highly efficient and sustainable energy technologies has driven significant molecular and nanoscale engineering advancements. This Special Issue highlights the latest breakthroughs in the rational design, synthesis, characterization, and application of molecularly and nanostructurally engineered materials for energy-related applications. We invite contributions that explore fundamental molecular interactions, nanoscale architectures, and interfacial dynamics governing material performance in supercapacitors, batteries, fuel cells, electrocatalysis, and other energy systems. Special emphasis will be placed on the molecular-level understanding of ion transport, charge storage mechanisms, catalytic processes, and structural stability to bridge the gap between molecular science and practical energy technologies.

Topics of Interest:

We invite contributions covering, but not limited to, the following areas:

  • Molecular-level design and advanced nanostructuring of energy materials for batteries and supercapacitors.
  • Nanoscale engineering strategies for improving energy storage and conversion efficiency.
  • Computational and experimental studies on molecular interactions and charge transport mechanisms.
  • Advanced characterization techniques for probing molecular and nanoscale structures.
  • Electrochemical and catalytic performance of molecularly engineered materials
  • Sustainable and green synthesis approaches energy materials.
  • Advanced high-energy-density and high-power supercapacitors with superior cycling stability and rapid charge–discharge
  • Electrocatalysts for sustainable energy conversion including hydrogen evolution, oxygen evolution, and oxygen reduction
  • MXene and other emerging 2D materials for multifunctional electrochemical
  • Mechanistic insights and in situ/operando characterizations of charge storage and transport
  • Scalability, sustainability, and recyclability of nanomaterials for energy

Expected Contributions and Impact:

This Special Issue welcomes original research articles, reviews, and perspectives that contribute to a deeper molecular-level and nanoscale engineering understanding of energy materials and their applications. By featuring innovative synthesis strategies, performance enhancement techniques, and mechanistic insights, it will provide a valuable knowledge base for researchers, industry professionals, and policymakers.

We look forward to collaborating with MDPI in curating a high-quality collection of impactful research that drives scientific progress in this dynamic field.

Dr. Mohammad R. Thalji
Dr. Farzaneh Mahmoudi
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • nanostructured electrode materials
  • energy storage
  • energy conversion
  • energy materials

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Published Papers (2 papers)

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Research

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20 pages, 9180 KB  
Article
Theaflavins as Electrolyte Additives for Inhibiting Zinc Dendrites and Hydrogen Evolution in Aqueous Zinc-Ion Batteries
by Xiao Zhang, Ting Cheng, Chen Chen, Fuqiang Liu, Fei Wu, Li Song, Baoxuan Hou, Yuan Tian, Xin Zhao, Safi Ullah and Rui Li
Int. J. Mol. Sci. 2025, 26(19), 9399; https://doi.org/10.3390/ijms26199399 - 26 Sep 2025
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Abstract
The cycling stability and widespread practical implementation of aqueous zinc ion batteries (AZIBs) are impeded by dendrite growth and the hydrogen evolution reaction (HER). Herein, theaflavins, a low-cost organic bio-compounds and a major component of tea, were innovatively introduced as an electrolyte additive [...] Read more.
The cycling stability and widespread practical implementation of aqueous zinc ion batteries (AZIBs) are impeded by dendrite growth and the hydrogen evolution reaction (HER). Herein, theaflavins, a low-cost organic bio-compounds and a major component of tea, were innovatively introduced as an electrolyte additive for AZIBs to address these challenges. When added into the electrolyte, theaflavins, with their strong de-solvation capability, facilitated the more uniform and stable diffusion of zinc ions, effectively suppressing dendrite formation and HER. This, in turn, significantly enhanced the coulombic efficiency (>95% in Zn/Cu system) and the stability of the zinc deposition/stripping process in Zn/Zn system. The Zn/Zn symmetric battery system stably cycled for approximately 3000 h at current densities of 1 mA/cm2. Compared with H2O molecules, theaflavins exhibited a narrower LUMO and HOMO gap and higher adsorption energy on zinc surfaces. These properties enabled theaflavins to be preferentially adsorbed onto zinc anode surfaces, forming a protective layer that minimized direct contact between water molecules and the zinc surface. This layer also promoted the electron transfer associated with zinc ions, thereby greatly enhancing interfacial stability and significantly mitigating HER. When 10 mmol/L of theaflavins was present in the electrolyte, the system exhibited lower impedance activation energy, a smoother zinc ion deposition process, reduced corrosion current, and higher HER overpotential. Furthermore, incorporating theaflavins into the electrolyte enhanced the vanadium redox reaction and accelerated zinc ion diffusion, thereby significantly improving battery performance. This work explores the design of a cost-effective electrolyte additive, providing essential insights for the progress of practical AZIBs. Full article
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Review

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43 pages, 23033 KB  
Review
MXene-Based Electrocatalysts for Water Splitting: Material Design, Surface Modulation, and Catalytic Performance
by Mohammad R. Thalji, Farzaneh Mahmoudi, Leonidas G. Bachas and Chinho Park
Int. J. Mol. Sci. 2025, 26(16), 8019; https://doi.org/10.3390/ijms26168019 - 19 Aug 2025
Cited by 2 | Viewed by 1475
Abstract
Developing efficient and sustainable hydrogen production technologies is critical for advancing the global clean energy transition. This review highlights recent progress in the design, synthesis, and electrocatalytic applications of MXene-based materials for electrochemical water splitting. It discusses the fundamental mechanisms of the hydrogen [...] Read more.
Developing efficient and sustainable hydrogen production technologies is critical for advancing the global clean energy transition. This review highlights recent progress in the design, synthesis, and electrocatalytic applications of MXene-based materials for electrochemical water splitting. It discusses the fundamental mechanisms of the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), and the structure–function relationships that govern electrocatalytic behavior. Emphasis is placed on the intrinsic structural and surface properties of MXenes, such as their layered architecture and tunable surface chemistry, which render them promising candidates for electrocatalysis. Despite these advantages, several practical limitations hinder their full potential, including oxidation susceptibility, restacking, and a limited number of active sites. Several studies have addressed these challenges using diverse engineering strategies, such as heteroatom doping; surface functionalization; and constructing MXene-based composites with metal chalcogenides, oxides, phosphides, and conductive polymers. These modifications have significantly improved catalytic activity, charge transfer kinetics, and long-term operational stability under various electrochemical conditions. Finally, this review outlines key knowledge gaps and emerging research directions, including defect engineering, single-atom integration, and system-level design, to accelerate the development of MXene-based electrocatalysts for sustainable hydrogen production. Full article
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