.png){kind=icon}
Return
Extracting Knowledge from Data through Catalysis Informatics
.png){kind=icon}
OA
AI
DOI：10.1021/acscatal.8b01708.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Catalysis informatics is a distinct subfield that lies at the intersection of cheminformatics and materials informatics but with distinctive challenges arising from the dynamic, surface-sensitive, and multiscale 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 microkinetic 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 microkinetic models, and the development of open-source software tools. Ultimately, 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.
Keywords:
kinetics
machine learning
data science
heterogeneous catalysis
multiscale modeling
surface science
cheminformatics
materials informatics
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
13.1
Papers:
1.6W
Citations:
15.0W
Organization
Cited Papers
Design of nanostructured WO3·0.33H2O via combination of ultrasonic spray nozzle and microwave-assisted hydrothermal methods for enhancing isopropanol gas sensing at room temperature.png)
CrystEngComm
CrystEngCommIF0
PREAI
ShareSave
ShareSaveShareSaveStudies on the synthesis of tunicamycin. The preparation of 7-deoxy-2-deamino-6-hydroxy tunicamine and related productsTetrahedron
TetrahedronIF0
PREAI
ShareSave
View more