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Analysis of institutional authors

Asenjo-Pascual JCorresponding AuthorMauleon PAuthorAvilés-Moreno JrAuthorOcon PAuthor
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DFT calculation, a practical tool to predict the electrochemical behaviour of organic electrolytes in aqueous redox flow batteries

Publicated to:JOURNAL OF POWER SOURCES. 564 232817- - 2023-04-30 564(), DOI: 10.1016/j.jpowsour.2023.232817

Authors: Asenjo-Pascual, Juan; Salmeron-Sanchez, Ivan; Mauleon, Pablo; Agirre, Maddalen; Lopes, Ana Catarina; Zugazua, Oihane; Sanchez-Diez, Eduardo; Aviles-Moreno, Juan Ramon; Ocon, Pilar

Affiliations

Basque Res & Technol Alliance BRTA, Ctr Cooperat Res Alternat Energies CIC EnergiGUNE, Alava Technol Pk,Albert Einstein 48, Vitoria 01510, Spain - Author
Basque Research and Technology Alliance (BRTA) - Author
Basque Research and Technology Alliance (BRTA) , Ikerbasque, Basque Foundation for Science , Universidad del Pais Vasco - Author
IKERBASQUE Basque Fdn Sci, Plaza Euskadi 5, Bilbao 48009, Spain - Author
Univ Autonoma Madrid, Dept Appl Phys Chem, Madrid, Spain - Author
Univ Autonoma Madrid, Dept Organ Chem, Madrid, Spain - Author
Univ Autonoma Madrid, Inst Adv Res Chem Sci IAdChem, C-Fco Tomas & Valiente 7, Madrid 28049, Spain - Author
Univ Basque Country, UPV EHU, Dept Phys Chem, Macromol Chem Grp LABQUIMAC,Fac Sci & Technol, Barrio Sarriena S-N, Leioa 48940, Spain - Author
Universidad Autónoma de Madrid - Author
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Abstract

Herein, a computational predictive tool for redox flow batteries based on NBO and ADCH charge distribution studies is presented and supported by experimental evidence. Using highly water soluble (>2 M) non-planar 2,2′-bipyridinium salts as a case of study, this work presents a DFT protocol that successfully predicts the stability and forecasts their potential application as active materials for Aqueous Organic Redox Flow Batteries (AORFB). An initial theoretical-experimental characterization of selected bipyridines served to determine the effect of the ring size, geometry, and electron density on the physico-chemical properties of the materials. Nonetheless, the NBO and ADCH charge analyses were essential tools to understand the stability of the reduced species in terms of electronic delocalization and the importance of the molecular design on the stability of electrolyte for AORFB. Based on these results, the cell performance of seven-membered 2,2′-bypiridinium salt, (2), and m-Me substituted homologous, (4), were compared. The significantly lower capacity decay rendered by compound 4 based electrolyte, (0.35%/cycle) compared with compound 2 based electrolyte, (0.71%/cycle) was in good agreement with the predicted stability. The aim of this work is to highlight the powerful synergy between DFT calculations and organic chemistry in predicting the behaviour of different negolytes.

Keywords
adch charge analysisbipyridine negolytesdft calculationsexchangenbo delocalizationpotentialsstabilityAdch charge analysisAnolyte materialsAqueous organic redox flow batteriesBipyridine negolytesDft calculationsNbo delocalization

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF POWER SOURCES due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2023, it was in position 6/45, thus managing to position itself as a Q1 (Primer Cuartil), in the category Electrochemistry.

From a relative perspective, and based on the normalized impact indicator calculated from the Field Citation Ratio (FCR) of the Dimensions source, it yields a value of: 2.85, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: Dimensions May 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-05-17, the following number of citations:

  • WoS: 4
  • Scopus: 7
  • OpenCitations: 5
Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-05-17:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 28.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 28 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.
  • The number of mentions on the social network X (formerly Twitter): 3 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://repositorio.uam.es/handle/10486/706909
Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (ASENJO PASCUAL, JUAN) and Last Author (OCON ESTEBAN, PILAR).

the author responsible for correspondence tasks has been ASENJO PASCUAL, JUAN.