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First-Principles Active-Site Model Design for High-Entropy-Alloy Catalyst Screening: The Impact of Host Element Selection on Catalytic Properties
Chulalongkorn Univ, Thailand.
Chulalongkorn Univ, Thailand.
Chulalongkorn Univ, Thailand.
Chulalongkorn Univ, Thailand.
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2023 (English)In: Advanced Theory and Simulations, E-ISSN 2513-0390, Vol. 6, no 11, article id 2300327Article in journal (Refereed) Published
Abstract [en]

Active-site models comprise miniature active sites on the host element, providing one of effective descriptors for screening high-entropy-alloy (HEA) catalysts using machine learning. This study investigates the impact of host elements on the electronic properties of active sites via density functional theory (DFT), where the active-site model is used in the HEA electrocatalysts. Also, the appropriate host element selection significantly affects the systems surface structures, electronic, and catalytic properties that adsorbate adsorption energy, d-band center, Bader charge, Zero-point energy, and entropy are used as accuracy verification parameters compared to the original surface. Ultimately, the novel guideline for active-site model construction is proposed using the simple example of PtPdFeCoNi high-entropy alloys. This investigation demonstrates that the host element selection is a crucial parameter to the active-site models, influencing the electronic structure and electrocatalytic properties.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2023. Vol. 6, no 11, article id 2300327
Keywords [en]
active-site model; high-entropy alloy; density functional theory; host-element impact
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-197504DOI: 10.1002/adts.202300327ISI: 001046552400001OAI: oai:DiVA.org:liu-197504DiVA, id: diva2:1794789
Note

Funding Agencies|Second Century Fund; Thailand Science Research and Innovation Fund Chulalongkorn University [CU_FRB65_ind (15)_163_21_29, IND66210011]; Research Grants for Talented Young Researchers, National Research Council of Thailand 2022; National Science and Technology Development Agency, Thailand; Ratchadaphiseksomphot Fund, Chulalongkorn University; Overseas Research Grants; Asahi Glass Foundation; NSRF via the Program Management Unit for Human Resources amp; Institutional Development, Research and Innovation [B16F640143, B13F6654]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkouml;ping University [2009 00971]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]; Swedish Research Council (VR) [2019-05403]; Knut and Alice Wallenberg Foundation, Sweden (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Research Council, Sweden [2018-05973]; NSTDA Supercomputer Center (ThaiSC), Thailand

Available from: 2023-09-06 Created: 2023-09-06 Last updated: 2024-10-17Bibliographically approved

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Alling, Björn

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