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Extracting Knowledge from Data through Catalysis Informatics

Journal Article · · ACS Catalysis
 [1];  [2];  [2];  [2];  [3]
  1. Georgia Inst. of Technology, Atlanta, GA (United States)
  2. Idaho National Lab. (INL), Idaho Falls, ID (United States)
  3. Idaho National Lab. (INL), Idaho Falls, ID (United States); Center for Advanced Energy Studies, Idaho Falls, ID (United States)
+ Show Author Affiliations
Catalysis informatics is a distinct sub-field that lies at the intersection of cheminformatics and materials informatics, but with unique challenges arising from the dynamic, surface-sensitive, multi-scale nature of heterogeneous catalysis. The ideas behind catalysis informatics can be traced back decades, but the field is only recently emerging due to advances in data infrastructure, statistics, machine learning, and computational methods. In this work we review the field from early works on expert systems and knowledge engines to more recent approaches utilizing machine-learning and uncertainty quantification. The data-information-knowledge hierarchy is introduced and used to classify various developments. The chemical master equation and micro-kinetic models are proposed as a quantitative representation of catalysis knowledge, which can be used to generate explanative and predictive hypotheses for the understanding and discovery of catalytic materials. We discuss future prospects for the field, including improved quantitative coupling of experiment/theory, advanced micro-kinetic models, and the development of open-source software tools. As a result, integration of existing chemical and physical models with emerging statistical and computational tools presents a promising route toward the automated design, discovery, and optimization of heterogeneous catalytic processes.
Research Organization:
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Grant/Contract Number:
AC07-05ID14517
OSTI ID:
1492834
Report Number(s):
INL-JOU--18-50172-Rev000
Journal Information:
ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 8 Vol. 8; ISSN 2155-5435
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

97 MATHEMATICS AND COMPUTING
cheminformatics
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heterogeneous catalysis
kinetics
machine learning
materials informatics
multiscale modeling
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