Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen

Author:

Xiong Yihuang1234ORCID,Campbell Quinn T.564ORCID,Fanghanel Julian12347,Badding Catherine K.89104ORCID,Wang Huaiyu1234ORCID,Kirchner-Hall Nicole E.1234ORCID,Theibault Monica J.89104,Timrov Iurii11121314ORCID,Mondschein Jared S.7234,Seth Kriti7234,Katz Rebecca7234,Villarino Andrés Molina89104,Pamuk Betül159104ORCID,Penrod Megan E.1234,Khan Mohammed M.1234ORCID,Rivera Tiffany7234,Smith Nathan C.1617184,Quintana Xavier1234,Orbe Paul1234,Fennie Craig J.159104,Asem-Hiablie Senorpe19234,Young James L.20214,Deutsch Todd G.20214ORCID,Cococcioni Matteo22232425ORCID,Gopalan Venkatraman1234ORCID,Abruña Héctor D.89104ORCID,Schaak Raymond E.7234ORCID,Dabo Ismaila123419ORCID

Affiliation:

1. Department of Materials Science and Engineering, and Materials Research Institute

2. The Pennsylvania State University

3. University Park

4. USA

5. Sandia National Laboratories

6. Albuquerque

7. Department of Chemistry and Materials Research Institute

8. Department of Chemistry and Chemical Biology

9. Cornell University

10. Ithaca

11. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL)

12. École Polytechnique Fédérale de Lausanne

13. CH-1015 Lausanne

14. Switzerland

15. School of Applied and Engineering Physics

16. Department of Materials Science and Engineering

17. Northwestern University

18. Evanston

19. Institutes of Energy and the Environment

20. National Renewable Energy Laboratory

21. Golden

22. Department of Physics

23. University of Pavia

24. Pavia

25. Italy

Abstract

We develop and demonstrate a comprehensive data-driven screening protocol with co-validation between experiment and theory to maximize the success rate of materials discovery for photocatalytic hydrogen generation.

Funder

Division of Materials Research

Horizon 2020 Framework Programme

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

National Renewable Energy Laboratory

National Science Foundation

U.S. Department of Energy

Office of Energy Efficiency and Renewable Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Pollution,Nuclear Energy and Engineering,Renewable Energy, Sustainability and the Environment,Environmental Chemistry

Reference104 articles.

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5. Energy Information Administration , Annual Energy Outlook , U.S. Department of Energy, 2020

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