High throughput theoretical and experimental screening of photocatalysts for water splitting

ORAL

Abstract

We apply a high-throughput computational screening process with feedback from experimental results to identify promising photocatalysts for water splitting. Using an automated linear response framework for predicting Hubbard parameters, we overcome the limitations of local and semilocal density-functional theory calculations in predicting band gaps. From our computational screening, we identify 28 promising photocatalysts, many of which have not been previously reported. We then synthesized some along with chemical derivatives from our selection, for a total of 18 synthesized materials using solid-state synthesis techniques. We report hydrogen production in a number of the materials tested for photocatalysis using gas chromatography; many of which have been previously unreported for water splitting. We further measure cyclic voltammograms, demonstrating high levels of photoactivity in several samples.

*The authors acknowledge financial support from the National Science Foundation under Grant No. DMREF- 1729338.
Computations for this research were performed on the Pennsylvania State University’s Institute for CyberScience Advanced CyberInfrastructure (ICS-ACI).

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Presenters

  • Julian Fanghanel

    • Department of Materials Science and Engineering, The Pennsylvania State University
    • The Pennsylvania State University

Authors

  • Julian Fanghanel

    • Department of Materials Science and Engineering, The Pennsylvania State University
    • The Pennsylvania State University

  • Quinn Campbell

    • Sandia National Laboratories
    • Department of Materials Science and Engineering, The Pennsylvania State University

  • Catherine Badding

    • Department of Chemistry and Chemical Biology, Cornell University

  • Huaiyu Wang

    • Department of Materials Science and Engineering, The Pennsylvania State University
    • Pennsylvania State University

  • Jared Mondschein

    • Department of Chemistry, The Pennsylvania State University

  • Yihuang Xiong

    • Department of Materials Science and Engineering, The Pennsylvania State University
    • Pennsylvania State University

  • Nicole Hall

    • Department of Materials Science and Engineering, The Pennsylvania State University
    • Pennsylvania State University

  • Kriti Seth

    • Department of Chemistry, The Pennsylvania State University

  • Andrés Villarino

    • Department of Chemistry and Chemical Biology, Cornell University

  • Xavier Quintana

    • Department of Materials Science and Engineering, The Pennsylvania State University
    • Physics, Pennsylvania State University

  • Tiffany Rivera

    • Department of Chemistry, The Pennsylvania State University

  • Nathan Smith

    • Department of Materials Science and Engineering, The Pennsylvania State University

  • Megan Penrod

    • Department of Materials Science and Engineering, The Pennsylvania State University

  • Iurii Timrov

    • Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne
    • THEOS, Ecole Polytechnique Fédérale de Lausanne

  • Matteo Cococcioni

    • Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne
    • Università di Pavia

  • Senorpe Asem-Hiablie

    • Institutes of Energy and Environment, The Pennsylvania State University

  • Venkatraman Gopalan

    • Pennsylvania State University
    • Department of Materials Science and Engineering, The Pennsylvania State University
    • Materials Science and Engineering, Pennsylvania State University

  • Héctor Abruña

    • Department of Chemistry and Chemical Biology, Cornell University

  • Raymond Edward Schaak

    • Department of Chemistry, The Pennsylvania State University

  • Ismaila Dabo

    • Pennsylvania State University
    • Department of Materials Science and Engineering, The Pennsylvania State University
    • Material Science and Engineering, Pennsylvania State University
    • The Pennsylvania State University