Accelerated Optimization of Compositions and Chemical Ordering for Bimetallic Alloy Catalysts Using Bayesian Learning

IF 11.3 1区化学 Q1 CHEMISTRY, PHYSICAL

ACS Catalysis Pub Date : 2025-02-26 DOI:10.1021/acscatal.5c00467

Xiangfu Niu, Shuwei Li, Zheyu Zhang, Haohong Duan, Rui Zhang, Jianqiu Li, Liang Zhang

引用次数: 0

Abstract

Alloy materials are crucial to various applications, including catalysis and energy storage, due to their superior performance, cost-efficiency, and tunable properties. However, the vast compositional space and complex chemical ordering of alloys pose significant challenges in identifying the optimal material designs. We present an active learning framework utilizing Bayesian optimization to streamline the discovery of high-performance alloy materials. Applying this framework to PtNi oxygen reduction reaction (ORR) catalysts, we successfully identified the global optimal structures featuring a Pt shell and a PtNi core. Our approach was further extended to explore different morphologies and compositions, revealing the most favorable chemical orderings for ORR. This work provides a comprehensive strategy for the accelerated design of multicomponent alloy materials and highlights the critical role of chemical ordering in optimizing the structure–performance relationship, facilitating the development of high-performance catalysts for energy applications.

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来源期刊

ACS Catalysis CHEMISTRY, PHYSICAL-

CiteScore

20.80

自引率

6.20%

发文量

1253

审稿时长

1.5 months

期刊介绍： ACS Catalysis is an esteemed journal that publishes original research in the fields of heterogeneous catalysis, molecular catalysis, and biocatalysis. It offers broad coverage across diverse areas such as life sciences, organometallics and synthesis, photochemistry and electrochemistry, drug discovery and synthesis, materials science, environmental protection, polymer discovery and synthesis, and energy and fuels. The scope of the journal is to showcase innovative work in various aspects of catalysis. This includes new reactions and novel synthetic approaches utilizing known catalysts, the discovery or modification of new catalysts, elucidation of catalytic mechanisms through cutting-edge investigations, practical enhancements of existing processes, as well as conceptual advances in the field. Contributions to ACS Catalysis can encompass both experimental and theoretical research focused on catalytic molecules, macromolecules, and materials that exhibit catalytic turnover.