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  Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery

Foppa, L., & Ghiringhelli, L. M. (2021). Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis. doi:10.1007/s11244-021-01502-4.

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 Creators:
Foppa, Lucas1, 2, Author              
Ghiringhelli, Luca M.1, 2, Author              
Affiliations:
1NOMAD, Fritz Haber Institute, Max Planck Society, ou_3253022              
2Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany, ou_persistent22              

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Free keywords: Condensed Matter, Materials Science, cond-mat.mtrl-sci
 Abstract: In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation of adsorption energies compared to first-principles calculations. However, global models designed to describe as many materials as possible might overlook the very few compounds that have the appropriate adsorption properties to be suitable for a given catalytic process. Here, the subgroup-discovery (SGD) local artificial-intelligence approach is used to identify the key descriptive parameters and constrains on their values, the so-called SG rules, which particularly describe transition-metal surfaces with outstanding adsorption properties for the oxygen reduction and evolution reactions. We start from a data set of 95 oxygen adsorption energy values evaluated by density-functional-theory calculations for several monometallic surfaces along with 16 atomic, bulk and surface properties as candidate descriptive parameters. From this data set, SGD identifies constraints on the most relevant parameters describing materials and adsorption sites that (i) result in O adsorption energies within the Sabatier-optimal range required for the oxygen reduction reaction and (ii) present the largest deviations from the linear scaling relations between O and OH adsorption energies, which limit the performance in the oxygen evolution reaction. The SG rules not only reflect the local underlying physicochemical phenomena that result in the desired adsorption properties but also guide the challenging design of alloy catalysts.

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Language(s): eng - English
 Dates: 2021-06-252021-08-232021-09-02
 Publication Status: Published online
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2106.13522
DOI: 10.1007/s11244-021-01502-4
 Degree: -

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Project name : NOMAD CoE - Novel materials for urgent energy, environmental and societal challenges
Grant ID : 951786
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Topics in Catalysis
  Abbreviation : Top. Catal.
Source Genre: Journal
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Publ. Info: New York : Springer
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISSN: 1022-5528
CoNE: https://pure.mpg.de/cone/journals/resource/954925584249