First-Principles Study of the Li-Na-Ca-N-H System: Compound Structures and Hydrogen-Storage Properties

ORAL

Abstract

Mixed-metal amides and imides are being widely investigated as potential hydrogen storage materials. Using a combination of first-principle DFT calculations, grand-canonical linear programming, and prototype electrostatic ground state (PEGS) approaches, we predict hydrogen storage reactions in the Li-Na-Ca-N-H system. The enthalpies, entropies, static, zero-point, and T\textgreater{}0K vibrational energies of known compounds together with our predictions of some incomplete experimental crystal structures are presented.

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Authors

  • Pattanasak Teeratchanan

    University of California, Los Angeles

  • Fei Zhou

    University of California, Los Angeles

  • Kyle Michel

    Northwestern University

  • Vidvuds Ozolins

    University of California, Los Angeles, UCLA, Department of Materials Science and Engineering, University of California, Los Angeles, Dept of Materials Science and Engineering, University of California, Los Angeles