Accelerating the Discovery of Oxygen Reduction Electrocatalysts: High-Throughput Screening of Element Combinations in Pt-Based High-Entropy Alloys.

Autor: Pan Y; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022, Changchun, Jilin, China.; School of Applied Chemistry and Engineering, University of Science and Technology of China, 230026, Hefei, Anhui, China., Shan X; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022, Changchun, Jilin, China.; School of Applied Chemistry and Engineering, University of Science and Technology of China, 230026, Hefei, Anhui, China., Cai F; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022, Changchun, Jilin, China., Gao H; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022, Changchun, Jilin, China., Xu J; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022, Changchun, Jilin, China., Zhou M; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022, Changchun, Jilin, China.; School of Applied Chemistry and Engineering, University of Science and Technology of China, 230026, Hefei, Anhui, China.
Jazyk: angličtina
Zdroj: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Sep 09; Vol. 63 (37), pp. e202407116. Date of Electronic Publication: 2024 Aug 09.
DOI: 10.1002/anie.202407116
Abstrakt: The vast number of element combinations and the explosive growth of composition space pose significant challenges to the development of high-entropy alloys (HEAs). Here, we propose a procedural research method aimed at accelerating the discovery of efficient electrocatalysts for oxygen reduction reaction (ORR) based on Pt-based quinary HEAs. The method begins with an element library provided by a large language model (LLM), combined with microscale precursor printing and pulse high-temperature synthesis techniques to prepare multi-element combination HEA array in one step. Through high-throughput measurement using scanning electrochemical cell microscopy (SECCM), precise identification of highly active HEA element combinations and exploration of composition space for a specific combination are achieved. Advantageous element combinations are further validated in practical electrocatalytic evaluations. The contributions of individual element sites and the synergistic effects among elements of such HEAs in enhancing reaction activity are elucidated via density functional theory (DFT) calculations. This method integrates high-throughput experiments, practical catalyst validation, and DFT calculations, providing a new pathway for accelerating the discovery of efficient multi-element materials in the field of energy catalysis.
(© 2024 Wiley-VCH GmbH.)
Databáze: MEDLINE
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