Tuning the surface energetics of the BiVO<sub>4</sub> (010) surface: A joint computational and experimental study

ORAL

Abstract

Bismuth vanadate (BiVO4) has many advantageous optoelectronic properties for water splitting that make it ideal for studying interfacial energetics. We present an integrated experimental and computational study aimed at an atomistic understanding of the interaction with water on the BiVO4 (010) surface while varying the surface termination.

We performed first-principles calculations with Quantum Espresso (https://www.quantum-espresso.org/) and used STM, XPS, and resonant PES to elucidate the microscopic effects of varying the surface termination. Based on measured and simulated STM images, we demonstrate how surface termination may be varied to tune the photoelectrochemical performance [1]. Next, we explore how adsorbed water influences the formation of polarons using resPES. We identify structural moieties with adsorbed water that lead to the observed enhancement in the polaron signal. Finally, we compare the changes in surface energetics upon immersion in water of the BiVO4 (010) surface with different surface terminations.

[1] D. Lee, W. Wang, C, Zhou, X. Tong, M. Liu, G. Galli, K.-S. Choi. “Modifying interfacial energetics in BiVO4 photoanodes by surface termination.” Submitted.

*This work was supported by NSF CHE-1764399 and resources at CFN BNL though the DOE, DE-SC0012704.

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Presenters

  • Wennie Wang

    • Pritzker School of Molecular Engineering, University of Chicago

Authors

  • Wennie Wang

    • Pritzker School of Molecular Engineering, University of Chicago

  • Dongho Lee

    • Department of Chemistry, University of Wisconsin-Madison

  • Chenyu Zhou

    • Center for Functional Nanomaterials, Brookhaven National Laboratory

  • Xiao Tong

    • Center for Functional Nanomaterials, Brookhaven National Laboratory

  • Emily Chen

    • Department of Chemistry, University of Chicago

  • Marco Favaro

    • Institute for Solar Fuels, Helmholtz-Zentrum Berlin

  • David Starr

    • Institute for Solar Fuels, Helmholtz-Zentrum Berlin

  • Kyoung-Shin Choi

    • Department of Chemistry, University of Wisconsin-Madison

  • Mingzhao Liu

    • Center for Functional Nanomaterials, Brookhaven National Laboratory

  • Giulia Galli

    • The University of Chicago
    • Pritzker School of Molecular Engineering, The University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • University of Chicago
    • Department of Chemistry, University of Chicago
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory