Lowering the barrier to access information-rich transient kinetic data for machine learning methods

IF 6.5 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Catalysis Pub Date : 2025-06-28 DOI:10.1016/j.jcat.2025.116306

B. Ariana Thompson , Shengguang Wang , Konstantinos Goulas , M. Ross Kunz , Rebecca Fushimi

引用次数: 0

Abstract

Transient kinetic data contain a wealth of information about intrinsic features of a catalyst as well as the reaction mechanism. Currently, high volume transient data is underutilized, and data science methods could increase the value of information that can be extracted from this data, integrate experimental with theoretical data sources, and accelerate the pace of catalyst technology advancement. Transient kinetic characterizations with simple probe molecules exhibiting reversible adsorption, irreversible adsorption and bulk-surface diffusion are presented as training components for similar experiments with more complex surface reactions. By increasing the availability and accessibility of transient kinetic data through details of its structure and acquisition, we aim to decrease the barrier for data scientists to apply machine learning methods to this valuable data source.

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为机器学习方法降低访问信息丰富的瞬态动力学数据的障碍

瞬态动力学数据包含了丰富的关于催化剂的内在特征和反应机理的信息。目前，大量瞬态数据未得到充分利用，数据科学方法既可以增加从这些数据中提取信息的价值，又可以将实验与理论数据源相结合，加快催化剂技术进步的步伐。简单探针分子的瞬态动力学表征表现为可逆吸附、不可逆吸附和本体表面扩散，为更复杂表面反应的类似实验提供了训练成分。通过其结构和获取的细节来增加瞬态动力学数据的可用性和可访问性，我们的目标是减少数据科学家将机器学习方法应用于这一有价值的数据源的障碍。

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

Journal of Catalysis 工程技术-工程：化工

CiteScore

12.30

自引率

5.50%

发文量

447

审稿时长

31 days

期刊介绍： The Journal of Catalysis publishes scholarly articles on both heterogeneous and homogeneous catalysis, covering a wide range of chemical transformations. These include various types of catalysis, such as those mediated by photons, plasmons, and electrons. The focus of the studies is to understand the relationship between catalytic function and the underlying chemical properties of surfaces and metal complexes. The articles in the journal offer innovative concepts and explore the synthesis and kinetics of inorganic solids and homogeneous complexes. Furthermore, they discuss spectroscopic techniques for characterizing catalysts, investigate the interaction of probes and reacting species with catalysts, and employ theoretical methods. The research presented in the journal should have direct relevance to the field of catalytic processes, addressing either fundamental aspects or applications of catalysis.