Data-Driven Development of Heterogeneous Catalysts for Propane Dehydrogenation with Machine Learning and Metaheuristic Optimization

IF 9.6 1区化学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

ACS Materials Letters Pub Date : 2024-10-16 DOI:10.1021/acsmaterialslett.4c0136710.1021/acsmaterialslett.4c01367

Jungmok Oh, Junho Lee, Jisu Park, Namgi Jeon, Gyoung S. Na, Hyunju Chang, Joonsuk Huh, Hyun Woo Kim* and Yongju Yun*,

引用次数: 0

Abstract

Recent advances in data-driven approaches using the machine learning (ML) method have enabled the discovery of high-performance materials. This paper presents a hybrid framework that combines ML models with a metaheuristic optimization algorithm, to explore improved heterogeneous catalysts for propane dehydrogenation (PDH). The framework proposes multiple PDH catalysts, utilizing our laboratory-scale database. A unique five-component catalyst, 2.4Ga 2.2Pt 1.7B 1.3Zr/Al₂O₃, exhibits superior performance, achieving a propylene yield of 58% at 600 °C. This work highlights the excellent predictive capability of the framework and offers a new data-driven approach for developing high-performance materials for heterogeneous catalysis.

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利用机器学习和元启发式优化，以数据为驱动开发用于丙烷脱氢的异构催化剂

最近，使用机器学习（ML）方法的数据驱动方法取得了进展，从而能够发现高性能材料。本文介绍了一种混合框架，它将 ML 模型与元启发式优化算法相结合，用于探索丙烷脱氢 (PDH) 的改进型异相催化剂。该框架利用我们的实验室规模数据库，提出了多种 PDH 催化剂。一种独特的五组分催化剂 2.4Ga 2.2Pt 1.7B 1.3Zr/Al2O3 表现出卓越的性能，在 600 °C 时丙烯产率达到 58%。这项工作凸显了该框架卓越的预测能力，并为开发高性能的异相催化材料提供了一种新的数据驱动方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

ACS Materials Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

14.60

自引率

3.50%

发文量

261

期刊介绍： ACS Materials Letters is a journal that publishes high-quality and urgent papers at the forefront of fundamental and applied research in the field of materials science. It aims to bridge the gap between materials and other disciplines such as chemistry, engineering, and biology. The journal encourages multidisciplinary and innovative research that addresses global challenges. Papers submitted to ACS Materials Letters should clearly demonstrate the need for rapid disclosure of key results. The journal is interested in various areas including the design, synthesis, characterization, and evaluation of emerging materials, understanding the relationships between structure, property, and performance, as well as developing materials for applications in energy, environment, biomedical, electronics, and catalysis. The journal has a 2-year impact factor of 11.4 and is dedicated to publishing transformative materials research with fast processing times. The editors and staff of ACS Materials Letters actively participate in major scientific conferences and engage closely with readers and authors. The journal also maintains an active presence on social media to provide authors with greater visibility.