Evidence map›Paper›PMID 40136125›Full record

ArticleChemphyschem : a European journal of chemical physics and physical chemistry2025

Computational Evaluation of Redox Potentials of Metal Complexes for Aqueous Flow Batteries.

Aliyeh Mehranfar, Jenna Hannonen, Ali Tuna, Maryam Jafarishiadeh, Anniina Kiesilä, Petri Pihko, Pekka Peljo, Kari Laasonen

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PubMed Full text at PMC Publisher
In one paragraph

Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

8 authors.

Aliyeh MehranfarResearch Group of Computational Chemistry, Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076, Aalto, Finland.
Jenna HannonenResearch Group of Battery Materials and Technologies, Department of Mechanical and Materials Engineering, University of Turku, FI-20014, Turun Yliopisto, Finland.
Ali TunaResearch Group of Battery Materials and Technologies, Department of Mechanical and Materials Engineering, University of Turku, FI-20014, Turun Yliopisto, Finland.
Maryam JafarishiadehResearch Group of Computational Chemistry, Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076, Aalto, Finland.
Anniina KiesiläDepartment of Chemistry and Nanoscience Centre, University of Jyvaskyla, 40014, Jyväskylä, Finland.
Petri PihkoDepartment of Chemistry and Nanoscience Centre, University of Jyvaskyla, 40014, Jyväskylä, Finland.
Pekka PeljoResearch Group of Battery Materials and Technologies, Department of Mechanical and Materials Engineering, University of Turku, FI-20014, Turun Yliopisto, Finland.ORCID https://orcid.org/0000-0002-1229-2261
Kari LaasonenResearch Group of Computational Chemistry, Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076, Aalto, Finland.ORCID https://orcid.org/0000-0002-4419-7824

Funding

European Research Council 950038European Union - NextGenerationEU instrument 348326Jane and Aatos Erkko FoundationResearch Council Finland 315739Research Council Finland 320071Research Council Finland 343791Research Council Finland 343794Research Council Finland 348326Technology Industries of Finland Centennial Foundation
6 · The paper itself

Abstract

Flow batteries are a promising option for large-scale stationary energy storage, but better redox active materials are required. Computational density functional theory (DFT) approach to materials screening can identify the most promising avenues and accelerate the development of the technology. In this work, metal complexes with functionalized organic ligands are focused on. The right redox potential, good chemical stability, and high solubility are the main characters in designing a high-performance aqueous electrolyte. Here, Fe, Ti, Mn, and Ni are studied as central metals of the complexes with two ligand classes containing N- and O- groups. The accuracy of the DFT redox potentials is compared to experiments whenever available. In addition, some cyclic voltammetry measurements are performed for Fe-bipyridine, phenanthroline, and terpyridine complexes. The computational redox potentials for ≈180 different metal-ligand combinations are evaluated. Overall, this work presents a new insight into the design of new electrolytes for aqueous flow batteries.

Indexed as

cyclic voltammetriesdensity functional theory calculationsflow batteries metal‐organic complexesredox potentials

Identifiers

PMID40136125
PMCPMC12188176

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.