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First-Principles Ac...
First-Principles Active-Site Model Design for High-Entropy-Alloy Catalyst Screening: The Impact of Host Element Selection on Catalytic Properties
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- Rittiruam, Meena (författare)
- Chulalongkorn Univ, Thailand
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- Khamloet, Pisit (författare)
- Chulalongkorn Univ, Thailand
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- Tantitumrongwut, Potipak (författare)
- Chulalongkorn Univ, Thailand
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- Saelee, Tinnakorn (författare)
- Chulalongkorn Univ, Thailand
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- Khajondetchairit, Patcharaporn (författare)
- Chulalongkorn Univ, Thailand
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- Noppakhun, Jakapob (författare)
- Chulalongkorn Univ, Thailand
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- Ektarawong, Annop (författare)
- Chulalongkorn Univ, Thailand
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- Alling, Björn (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Praserthdam, Supareak (författare)
- Chulalongkorn Univ, Thailand
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- Praserthdam, Piyasan (författare)
- Chulalongkorn Univ, Thailand
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(creator_code:org_t)
- 2023
- 2023
- Engelska.
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Ingår i: Advanced Theory and Simulations. - : WILEY-V C H VERLAG GMBH. - 2513-0390.
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
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- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- active-site model; high-entropy alloy; density functional theory; host-element impact
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