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Special Issue "Mechanisms of Charge Transfer Reactions in Electroactive Materials and Their Composites"

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: 29 February 2024 | Viewed by 1076

Special Issue Editor

Institute of Chemistry, Saint Petersburg State University, 7/9 Universitetskaya Embankment, 199034 Saint Petersburg, Russia
Interests: electrochemistry; energy storage; nanomaterials; organic materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Electroactive materials, encompassing organic conjugated conducting polymers, redox-polymers and metal–organic frameworks play an important role in the wide range of emerging applications, such as supercapacitors development, cathodes, anodes and conductive binders for battery applications, chemical sensors and microelectronics. Furthermore, novel types of electroactive materials are finding more opportunities in the development of medical systems such as actuators, drug-delivery systems and tissue engineering. Studying the mechanisms of charge transfer reactions in electroactive materials and their composites is a fascinating field, combining molecular science, nanomaterial science and physical chemistry. Further exploration of the interconnection between the structure, morphology and charge transfer properties of electroactive materials helps in the future design of new smart materials and their compositions with superior characteristics.

The present Special Issue in the International Journal of Molecular Sciences aims to cover the recent development in the field of synthesis and functional modification of a novel type of electroactive materials with improved charge transfer characteristics, as well as discuss novel fundamental concepts, theories and models providing insight into the interplay between the structure, morphology and charge transfer characteristics of electroactive materials and their composites.

Topics of interest for the Special Issue include, but are not limited to:

  • Electrochemical characterization of electroactive materials and composites;
  • Design, surface modifications, analysis of new materials and composites;
  • Multiscale modeling of functional materials and their composites.

Prof. Dr. Oleg Vladislavovich Levin
Guest Editor

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.


  • electroactive materials
  • charge transfer in electroactive materials
  • conducting polymers
  • conducting framework materials
  • ionic and electronic transport
  • polarons
  • surface modification
  • interfacial charge transfer
  • functional materials
  • molecular electornics

Published Papers (1 paper)

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20 pages, 4892 KiB  
Investigating the Coating Effect on Charge Transfer Mechanisms in Composite Electrodes for Lithium-Ion Batteries
Int. J. Mol. Sci. 2023, 24(11), 9406; https://doi.org/10.3390/ijms24119406 - 28 May 2023
Viewed by 885
The performance of lithium-ion batteries (LIBs) relies on the characteristics of the cathode material, including both intentionally applied coatings and naturally formed surface layers or binder adhesion. This study investigated the influence of the ion-permeable surface fraction, distribution, and characteristics of the coating [...] Read more.
The performance of lithium-ion batteries (LIBs) relies on the characteristics of the cathode material, including both intentionally applied coatings and naturally formed surface layers or binder adhesion. This study investigated the influence of the ion-permeable surface fraction, distribution, and characteristics of the coating on the performance of a lithium iron phosphate (LFP) electrode material. We developed an extended Newman-type half-cell model and examined the impact of coating parameters on the galvanostatic discharge curves of the LFP electrode material. The study found that the ion-permeable surface fraction has a significant influence on the diffusion and charge transfer characteristics of the electrode material. A decrease in the ion-permeable surface fraction leads to a decrease in the measured diffusion coefficients and to an increase in the overall coating resistance of the electrode material. Interestingly, the distribution of the ion-permeable surface also plays a role in the diffusion characteristics, with a coarsely dispersed coating resulting in lower diffusion coefficients. Additionally, the coating characteristics significantly affect the polarization and capacity of the electrode material at different C-rates. The model was used to approximate the experimental discharge curves of the LFP-based composite electrodes with two different compositions, and the simulated data showed satisfactory agreement with the experiment. Thus, we believe that the developed model and its further extension will be useful in numerical simulations that aim to facilitate the search for optimal compositions. Full article
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