A research database for experimental electrocatalysis: Advancing data sharing and reusability
Abstract
The availability of high-fidelity catalysis data is essential for training machine learning models to advance catalyst discovery. Furthermore, the sharing of data is crucial to ensure the comparability of scientific results. In electrocatalysis, where complex experimental conditions and measurement uncertainties pose unique challenges, structured data collection and sharing are critical to improving reproducibility and enabling robust model development. Addressing these challenges requires standardized approaches to data collection, metadata inclusion, and accessibility. To support this effort, we have developed an extensive data infrastructure that curates and organizes multimodal data from electrocatalysis experiments, making them openly available through the catalysis-hub.org platform. Our datasets, comprising 241 experimental entries, provide detailed information on reaction conditions, material properties, and performance metrics, ensuring transparency and interoperability. By structuring electrocatalysis data in web-based as well as machine-readable formats, we aim to bridge the gap between experimental and computational research, allowing for improved benchmarking and predictive modeling. This work highlights the importance of well-structured, accessible data in overcoming reproducibility challenges and advancing machine learning applications in catalysis. The framework we present lays the foundation for future data-driven research in electrocatalysis and offers a scalable model for other experimental disciplines.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (14)
Ruchika Mahajan
SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University 1 , Stanford, California 94305,
Ashton M. Aleman
SUNCAT Center for Interface Science and Catalysis
Colin F. Crago
Department of Chemical Engineering, Stanford University, 443 Via Ortega, Stanford, California 94305, United States
Suman Bhasker-Ranganath
SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University 1 , Stanford, California 94305,
Melissa E. Kreider
SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University 1 , Stanford, California 94305,
Jose A. Zamora Zeledon
SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University 1 , Stanford, California 94305,
Johanna Schröder
Gaurav A. Kamat
Department of Chemical Engineering, Stanford University, 443 Via Ortega, Stanford, California 94305, United States
McKenzie A. Hubert
SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University 1 , Stanford, California 94305,
Adam C. Nielander
SUNCAT Center for Interface Science and Catalysis
Thomas F. Jaramillo
SUNCAT Center for Interface Science and Catalysis
Michaela Burke Stevens
SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States
Johannes Voss
SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory 2 , Menlo Park, California 94025,
Kirsten T. Winther
SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory 2 , Menlo Park, California 94025,