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.

*This research was supported by the NSF under Grant No. DMR07-05941 and the U.S. DOE under Contract No. DE-AC02-05CH11231. Computation resource is supported by NERSC and NPACI.

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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