Calcium-Decorated Carbon Nanotubes for Hydrogen Storage

ORAL

Abstract

Using the first-principles pseudopotential density-functional method, we carry out a systematic search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on carbon nanotubes (CNTs). We find that Ca clustering is suppressed on boron-doped and defective carbon nanotubes and that up to six H$_{2}$ molecules can bind to a Ca atom with a binding energy of $\sim $0.2 eV/H$_{2}$. We show that Ca-decorated CNTs with a concentration of $\sim $6 at. {\%} B doping can reach the gravimetric capacity of $\sim $5 wt {\%} hydrogen storage. We also will discuss the binding mechanism of the H$_{2}$ molecules.

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Authors

  • Hoonkyung Lee

    University of California Berkeley

  • Jisoon Ihm

    Seoul National University

  • Marvin L. Cohen

    The department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, UC Berkeley, Lawrence Berkeley National Labratory, University of California Berkeley, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Department of Physics, University of California at Berkeley and Materials Sciences Division of Lawrence Berkeley National Laboratory, Physics Dept, UC Berkeley, University of California, Berkeley and MSD, Lawrence Berkeley National Laboratory

  • Steven G. Louie

    The department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, UC Berkeley, Lawrence Berkeley National Labratory, University of California Berkeley, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, Department of Physics, University of California, Berkeley and Lawrence Berkeley National Laboratory, Department of Physics, University of California at Berkeley and Materials Sciences Division of Lawrence Berkeley National Laboratory, University of California, Berkeley, University of California at Berkeley and Lawrence Berkeley National Lab