CatTestHub: A benchmarking database of experimental heterogeneous catalysis for evaluating advanced materials

Burte, Atharva S.; Nair, Advaith; Grabow, Lars C.; Dauenhauer, Paul J.; Scott, Susannah L.; Abdelrahman, Omar A.

doi:10.1016/j.jcat.2024.115902

Title: CatTestHub: A benchmarking database of experimental heterogeneous catalysis for evaluating advanced materials

Journal Article · 12 December 2024 · Journal of Catalysis

DOI: https://doi.org/10.1016/j.jcat.2024.115902 · OSTI ID:2480560

^[1]; Nair, Advaith ^[2];

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University of Minnesota, Minneapolis, MN (United States); University of Houston, TX (United States)
Clements High School, Sugarland, TX (United States)
University of Minnesota, Minneapolis, MN (United States)
University of Minnesota, Minneapolis, MN (United States); University of California, Santa Barbara, CA (United States)

The ability to quantitatively compare newly evolving catalytic materials and technologies is hindered by the widespread availability of catalytic data collected in a consistent manner. While certain catalytic chemistries have been widely studied across decades of scientific research, quantitative comparisons based on literature information is hindered by variability in reaction conditions, types of reported data, and reporting procedures. Here, we present CatTestHub, an open-access database dedicated to benchmarking experimental heterogeneous catalysis data. Combining systematically reported catalytic activity data for selected probe chemistries, with relevant material characterization information, and reactor configuration, the database provides a collection of catalytic benchmarks for distinct classes of active site functionality. Through key choices in data access, availability, and traceability, CatTestHub seeks to balance the fundamental information needs of chemical catalysis and the FAIR data design principles. Details of the database architecture and the means through which to navigate it are presented, highlighting examples of catalytic insights readily drawn from the available benchmarking data. In its current iteration, CatTestHub spans over 250 unique experimental data points, collected over 24 solid catalysts, that facilitated the turnover of 3 distinct catalytic chemistries. Furthermore, a roadmap is presented through which to expand the open-access platform that serves as a community wide benchmark, primarily through continuous addition of kinetic information on select catalytic systems by members of the heterogeneous catalysis community at large.

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Research Organization:: University of Houston, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0023464

OSTI ID:: 2480560

Journal Information:: Journal of Catalysis, Journal Name: Journal of Catalysis Vol. 442; ISSN 0021-9517

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Benchmark
Catalysis
Database
Experimental
FAIR
Heterogeneous
Reproducibility

Title: CatTestHub: A benchmarking database of experimental heterogeneous catalysis for evaluating advanced materials

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