Data Analytics for Catalysis Predictions: Are We Ready Yet?

Zhang, Difan; Smith, Brett; Wu, Haiyi; Nguyen, Manh-Thuong; Rousseau, Roger; Glezakou, Vassiliki-Alexandra

doi:10.1021/acscatal.3c05285

Title: Data Analytics for Catalysis Predictions: Are We Ready Yet?

Journal Article · 08 May 2024 · ACS Catalysis

DOI: https://doi.org/10.1021/acscatal.3c05285 · OSTI ID:2448368

^[1]; Smith, Brett ^[2]; Wu, Haiyi ^[1];

^[1];

^[2];

^[2]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Catalysis informatics has received tremendous attention in recent years as a tool to design catalysts and discover unique descriptors that capture the relationships between chemical properties and catalytic performance. One of the stop-gaps in understanding catalytic effects, which is often ignored and limits the deployment of data science tools, relates to the lack of uniform data. The catalytic cleavage of C–X (X= H, C, N, and O) bonds is relevant to many fundamental catalytic processes. In this Perspective, we performed data analytics on four groups of C–X cleavage reactions that are common in production, upcycling, or reactive separation: the C–C cleavage in cyclopropyl alcohol, the C–H cleavage in hydroacylation reactions, the C–O cleavage in β-O-4 linkages, and the C–N cleavage in amides, using experimental data collected from the literature to understand their underlying correlations. Experimental variables of high impact are identified for each reaction by dimensionality reduction methods. We highlight the urgent need for experimental data sets that include full details on the reaction conditions, such as reagent concentration, reaction temperature, or time in machine-readable forms. We discuss the potential improvement of the data of these reactions and promising approaches such as autonomous experiments to fill the gaps in unbiased experimental data. Finally, we also address the early stage consideration of separation aspects in the experimental design of efficient catalytic systems for these fundamental examples of chemical reactivity.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Bioenergy Technologies Office (BETO); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-76RL01830; AC05-00OR22725

OSTI ID:: 2448368

Report Number(s):: PNNL-SA--192178

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 10 Vol. 14; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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