First-principles study of MnNiO$_{3}$ as an alkaline oxygen-evolution photocatalyst

ORAL

Abstract

We present a first-principles study of MnNiO$_{3}$, a promising oxygen-evolution photocatalyst. Using density functional theory with the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE), we compute and analyze the ground-state geometry and electronic structure. We find that MnNiO$_{3}$ is a ferrimagnetic semiconductor with an indirect band gap, consistent with experimental observations. We also predict that MnNiO$_{3}$ has promising band edge positions relative to the vacuum, with potential to straddle the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) redox potentials in aqueous solution. A detailed analysis of the band structure and density of states provides a clear explanation why MnNiO$_{3}$ is promising for OER. Pourbaix diagram calculations suggest that MnNiO$_{3}$ is stable in alkaline solution at potentials relevant for oxygen evolution. This work was supported by the Department of Energy through the Joint Center for Artificial Photosynthesis.

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Authors

  • Jie Yu

    • Joint Center for Artificial Photosynthesis, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  • Qimin Yan

    • Univ of California - Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Moelcular Foundry, Lawrence Berkeley National Laboratory

  • Wei Chen

    • Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory

  • Anubhav Jain

    • Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory

  • Jeffrey Neaton

    • Univ of California - Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley \& Molecular Foundry, LBNL \& Kavli Energy NanoSciences Institute at Berkeley, Berkeley
    • University of California at Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Dept. of Physics, UC Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California-Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Lab
    • Molecular Foundry, Lawrence Berkeley National Laboratory, and Department of Physics, UC-Berkeley
    • Lawrence Berkeley National Laboratory

  • Kristin Persson

    • Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory