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Machine-learning-accelerated density functional theory screening of Cu-based high-entropy alloys for carbon dioxide reduction to ethylene
Walailak Univ, Thailand.
Chulalongkorn Univ, Thailand.
Chulalongkorn Univ, Thailand.
Chulalongkorn Univ, Thailand.
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2025 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 684, article id 161919Article in journal (Refereed) Published
Abstract [en]

Computational screening of high-entropy alloy (HEA) catalysts as alternatives to the typical Cu electrocatalyst for CO2 reduction reaction (CO2RR) has been extensively focused on C1 products, but C 2 + products have received significantly less attention. This work optimized CuZnPdAgAu HEA catalyst composition for CO2RR to ethylene via density functional theory and supervised machine learning regression techniques. Candidates were identified from 106,045 HEA data for enthalpy of adsorption of *CO2, *H, *HOCCOH, and *C2H4 species, and the Gibbs free energy of *H. The electrocatalytic properties during the reaction were examined on the surface of the optimized HEA candidate - Cu 0.36 Zn 0.18 Pd 0.10 Ag 0.18 Au 0.18 benchmarked to Cu (111). The Pd site of such a candidate functions as the active site for the CO2 activation step. In terms of catalytic activity, it showed lower Gibbs free energy for the potential determining step - the *OCCOH formation step compared to that on the Cu (111). Insight into electronic properties demonstrated that the candidate reduces the uphill reaction energy for *HOCCOH production pathway due to increased electron density in the C-C bond, donated from two Cu sites. It is shown that the HEA catalyst candidate has the potential for CO2RR targeting ethylene, an alternative to a common Cu catalyst.

Place, publisher, year, edition, pages
ELSEVIER , 2025. Vol. 684, article id 161919
Keywords [en]
Alloys; Density functional theory calculations; Machine learning, C2+product; Electrocatalysis CO2 reduction reaction
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-210433DOI: 10.1016/j.apsusc.2024.161919ISI: 001372499000001Scopus ID: 2-s2.0-85210284170OAI: oai:DiVA.org:liu-210433DiVA, id: diva2:1921399
Note

Funding Agencies|Walailak University; Thailand Science research and Innovation Fund Chulalongkorn University; National Science and Technology Development Agency, Thailand; NSRF via the Program Management Unit for Human Resources & Institutional Development, Research and Innovation (PMU-B); Hub of Knowledge funding NRCT; Mid-Career Research Grant 2024, NRCT; Swedish Research Council (VR) [2019-05403, 2023-05194]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009-00971]; Swedish Research Council [2022-06725]; [WU67271]; [FF2568]; [B16F640143]

Available from: 2024-12-16 Created: 2024-12-16 Last updated: 2024-12-16

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Alling, Björn

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