Issue 16, 2023

Catalysts informatics: paradigm shift towards data-driven catalyst design

Abstract

Designing catalysts is a challenging matter as catalysts are involved with various factors that impact synthesis, catalysts, reactor and reaction. In order to overcome these difficulties, catalysts informatics is proposed as an alternative way to design and understand catalysts. The underlying concept of catalysts informatics is to design the catalysts from trends and patterns found in catalysts data. Here, three key concepts are introduced: experimental catalysts database, knowledge extraction from catalyst data via data science, and a catalysts informatics platform. Methane oxidation is chosen as a prototype reaction for demonstrating various aspects of catalysts informatics. This work summarizes how catalysts informatics plays a role in catalyst design. The work covers big data generation via high throughput experiments, machine learning, catalysts network method, catalyst design from small data, catalysts informatics platform, and the future of catalysts informatics via ontology. Thus, the proposed catalysts informatics would help innovate how catalysts can be designed and understood.

Graphical abstract: Catalysts informatics: paradigm shift towards data-driven catalyst design

Article information

Article type
Feature Article
Submitted
02 noy 2022
Accepted
17 yan 2023
First published
18 yan 2023
This article is Open Access
Creative Commons BY license

Chem. Commun., 2023,59, 2222-2238

Catalysts informatics: paradigm shift towards data-driven catalyst design

K. Takahashi, J. Ohyama, S. Nishimura, J. Fujima, L. Takahashi, T. Uno and T. Taniike, Chem. Commun., 2023, 59, 2222 DOI: 10.1039/D2CC05938J

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