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Electronic structure of β-NiOOH with hydrogen vacancies and implications for energy conversion applications

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Abstract

Nickel oxide-based materials have attracted significant interest for a variety of energy conversion applications although many of their structures remain unresolved. In this study, Density Functional Theory+U (DFT+U) and hybrid DFT calculations are used to analyze the properties of crystalline nickel oxyhydroxide (β-NiOOH) with hydrogen (H) vacancies. Hydrogen vacancies are found to lower the band gap without creating states inside the band gap. Inter-layer crossing is a possible transport pathway, while intra-layer transport is inhibited. Bulk modulus is not influenced by H vacancies in the crystal. β-NiOOH with H vacancies exhibits good electronic properties, essential for solid electrolytes and anodes in solid oxide fuel cells.

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Acknowledgments

This research was supported by the Nancy and Stephen Grand Technion Energy Program, the I-CORE Program of the Planning and Budgeting Committee, and The Israel Science Foundation (Grant no. 152/11), and the Pazy Foundation. This work was supported by the post LinkSCEEM-2 project, funded by the European Commission under the 7th Framework Programme through Capacities Research Infrastructure, INFRA-2010-1.2.3 Virtual Research Communities, Combination of Collaborative Project and Coordination and Support Actions (CP-CSA) under grant agreement no RI-261600. V.F. acknowledges scholarship by the Jacob Isler Foundation.

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Authors and Affiliations

  1. The Nancy and Stephen Grand Technion Energy Program, Technion—Israel Institute of Technology, Haifa, 3200003, Israel

    Vicky Fidelsky

  2. Division of Chemistry, NRCN, P.O. Box 9001, Beer-Sheva, 84190, Israel

    David Furman, Yuri Khodorkovsky & Yehuda Zeiri

  3. Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry, Hebrew University of Jerusalem, Jerusalem, 91904, Israel

    David Furman

  4. Department of Materials Science and Engineering, Technion–Israel Institute of Technology, Haifa, 3200003, Israel

    Yuval Elbaz & Maytal Caspary Toroker

  5. Biomedical Engineering, Ben Gurion University, Beer-Sheva, 94105, Israel

    Yehuda Zeiri

Authors
  1. Vicky Fidelsky
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  2. David Furman
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  3. Yuri Khodorkovsky
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  4. Yuval Elbaz
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  6. Maytal Caspary Toroker
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Correspondence to Maytal Caspary Toroker.

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Fidelsky, V., Furman, D., Khodorkovsky, Y. et al. Electronic structure of β-NiOOH with hydrogen vacancies and implications for energy conversion applications. MRS Communications 7, 206–213 (2017). https://doi.org/10.1557/mrc.2017.26

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  • DOI: https://doi.org/10.1557/mrc.2017.26

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