Accelerating Combinatorial Electrocatalyst Discovery with Bayesian Optimization: a Case Study in the Quaternary System Ni-Pd-Pt-Ru for the Oxygen Evolution Reaction.

Felix Thelen, Rico Zehl, Ridha Zerdoumi, Jan Lukas Bürgel, Lars Banko, Wolfgang Schuhmann, Alfred Ludwig

Abstract read

In one paragraph

Article in Advanced science (Weinheim, Baden-Wurttemberg, Germany), 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.

Accelerating Combinatorial Electrocatalyst Discovery with Bayesian Optimization: a Case Study in the Quaternary System Ni-Pd-Pt-Ru for the Oxygen Evolution Reaction.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025
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

7 authors.

Felix ThelenChair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstraße 150, 44801, Bochum, Germany.ORCID https://orcid.org/0009-0006-0501-0461

Rico ZehlChair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstraße 150, 44801, Bochum, Germany.ORCID https://orcid.org/0000-0003-2390-5913

Ridha ZerdoumiChair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstraße 150, 44801, Bochum, Germany.ORCID https://orcid.org/0000-0001-7724-823X

Jan Lukas BürgelChair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstraße 150, 44801, Bochum, Germany.ORCID https://orcid.org/0009-0000-4365-3069

Lars BankoChair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstraße 150, 44801, Bochum, Germany.ORCID https://orcid.org/0000-0001-9410-6735

Wolfgang SchuhmannAnalytical Chemistry- Center for Electrochemical Sciences (CES), Faculty of Chemistry and Biochemistry, Ruhr University Bochum, Universitätsstraße 150, 44801, Bochum, Germany.ORCID https://orcid.org/0000-0003-2916-5223

Alfred LudwigChair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstraße 150, 44801, Bochum, Germany.ORCID https://orcid.org/0000-0003-2802-6774

Funding

Deutsche Forschungsgemeinschaft CRC 1625Deutsche Forschungsgemeinschaft project number 506711657Deutsche Forschungsgemeinschaft subproject C01HORIZON EUROPE European Research Council 101118768 (DEMI)

6 · The paper itself

Abstract

The discovery of high-performance electrocatalysts is crucial for advancing sustainable energy technologies. Compositionally complex solid solutions comprising multiple metals offer promising catalytic properties, yet their exploration is challenging due to the combinatorial explosion of possible compositions. In this work, human-decision driven combinatorial sputtering of thin-film materials libraries and high-throughput characterization is combined with Bayesian optimization to efficiently explore the quaternary composition space Ni-Pd-Pt-Ru for the oxygen evolution reaction (OER) in alkaline media. Using this method, the global activity optimum of pure Ru is identified after covering less than 20% of the complete composition space with six materials libraries. Six additional libraries are fabricated to validate the activity trend. The resulting dataset is used to formulate general guidelines for the efficient composition of space exploration with combinatorial synthesis paired with Bayesian optimization.

Indexed as

bayesian optimizationcombinatorial materials discoverycompositionally complex solid solutionselectrocatalysisoxygen evolution reaction

Identifiers

PMID40583164

DOI10.1002/advs.202507302

PMCPMC12462997

What OpenQuestion holds

Textmetadata

LicenceCC BY

Read underepoch 390

Registered trials

None linked

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.