Towards a comprehensive data infrastructure for redox-active organic molecules targeting non-aqueous redox flow batteries

Duke, Rebekah; Bhat, Vinayak; Sornberger, Parker; Odom, Susan A.; Risko, Chad

doi:10.1039/d3dd00081h

Cited by 6 publications

(8 citation statements)

References 58 publications

(101 reference statements)

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“…After an experiment is run in ExpFlow, data parsers from the D 3 TaLES API 56 extract data from the uploaded experiment files (Table S1†). Additionally, key metadata are extracted from the Run parameter data.…”

Section: Resultsmentioning

confidence: 99%

ExpFlow: a graphical user interface for automated reproducible electrochemistry

Duke,

Mahmoudi,

Kaur

et al. 2024

Digital Discovery

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Section: Resultsmentioning

confidence: 99%

ExpFlow: a graphical user interface for automated reproducible electrochemistry

Duke,

Mahmoudi,

Kaur

et al. 2024

Digital Discovery

Self Cite

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“…After an experiment is run in ExpFlow, data parsers from the D 3 TaLES API 43 extract data from the uploaded experiment files (Table S1). Additionally, key metadata are extracted from the Run parameter data.…”

Section: Robotic Workflowmentioning

confidence: 99%

Towards Reproducible and Automated Electrochemistry

Duke,

Mahmoudi,

Kaur

et al. 2023

Preprint

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Ensuring scientific reproducibility holds increasing importance in chemistry as it underpins the credibility and integrity of research findings. However, reproducing experiments and measurements is often hindered by incomplete or ambiguous procedural data in scientific literature. Additionally, the time-consuming process of data generation limits the scale of reproducing experiments. Growing efforts towards automation will contribute to enhancing reproducibility. Nevertheless, both manual reproducibility efforts and the development of automated experiments and measurements will require improved methods for recording and sharing experimental procedures in machine-readable formats. Here we develop ExpFlow, a data sharing and reporting software that currently targets electrochemistry. The ExpFlow software allows researchers to systematically encode laboratory procedures through a graphical user interface that operates like a fill-in-the-blank lab notebook. Built-in calculators derive properties such as diffusion coefficient and charge-transfer rate constant. Additionally, ExpFlow’s machine-readable experimental workflows enable the easy translation of human-developed laboratory procedures to robotic experimentation. We deploy ExpFlow procedures with a robotic system to perform cyclic voltammetry measurements, reproducing several literature-reported electrochemical results. Ultimately, these tools enable automated cyclic voltammetry experiments and measurements that will facilitate high-throughput experimentation, reproducibility, and eventually data-driven discovery in electrochemistry.

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“…To find the best candidate and novel redox-active molecules for an organic RFB or PBB, computational screening methods can be used. [17][18][19][20][21][22][23][24][25] For example, Li et al 22 screened 660 molecules for a candidate with a low reduction potential molecule for a PBB. The authors used a semi-empirical extended tight binding method together with a trained Gaussian process regression model to select the 10% with the lowest reduction potential.…”

Section: Introductionmentioning

confidence: 99%

“…These top 10% predicted molecules were then further calculated with density-functional theory (DFT) to identify the most promising redox-active molecules. Two other extensive high-throughput screenings were performed by Cheng et al 20 and Duke et al 25 In the former, about 1400 organic molecules were screened in 2015, and in the latter, 43,000 organic molecules were screened in 2023 for RFBs in a multistep approach based on DFT.…”

Section: Introductionmentioning

confidence: 99%

“…This would also increase the specific energy density of the battery. As in previous studies, [17][18][19][20][21][22][23][24][25] both Gibbs energies and orbital energies approaches are investigated for the calculation of the redox potentials. Different methods [semi-empirical, DFT (27 density functionals), and wave function-based], dispersion corrections (three different ones), and basis sets are utilized to calculate the oxidation and reduction potentials of 1-X-R-type molecules.…”

Section: Introductionmentioning

confidence: 99%

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Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes

Achazi,

Fataj,

Rohland

et al. 2024

J Comput Chem

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Benzo[d]‐X‐zolyl‐pyridinyl (XO, S, NH) radicals represent a promising class of redox‐active molecules for organic batteries. We present a multistep screening procedure to identify the most promising radical candidates. Experimental investigations and highly correlated wave function‐based calculations are performed to determine benchmark redox potentials. Based on these, the accuracies of different methods (semi‐empirical, density functional theory, wave function‐based), solvent models, dispersion corrections, and basis sets are evaluated. The developed screening procedure consists of three steps: First, a conformer search is performed with CREST. The molecules are selected based on the redox potentials calculated using GFN2‐xTB. Second, HOMO energies calculated with reparametrized B3LYP‐D3(BJ) and the def2‐SVP basis set are used as selection criteria. The final molecules are selected based on the redox potentials calculated from Gibbs energies using BP86‐D3(BJ)/def2‐TZVP. With this multistep screening approach, promising molecules can be suggested for synthesis, and structure–property relationships can be derived.

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Towards a comprehensive data infrastructure for redox-active organic molecules targeting non-aqueous redox flow batteries

Abstract: The shift of energy production towards renewable, yet at times inconsistent, resources like solar and wind have increased the need for better energy storage solutions. An emerging energy storage technology...

Cited by 6 publications

References 58 publications

ExpFlow: a graphical user interface for automated reproducible electrochemistry

ExpFlow: a graphical user interface for automated reproducible electrochemistry

Towards Reproducible and Automated Electrochemistry

Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes

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