Optimization of metal dispersion and hydrogen adsorption strength in doped graphitic materials

ORAL

Abstract

The non-covalent hydrogen binding on transition metal atoms dispersed on carbon clusters and graphene is studied with the use of the pseudopotential density functional method. It is found that the presence of acceptor-like states in the absorbents is essential for enhancing the metal-absorbent binding strength and for increasing the number of hydrogen molecules attached to the metal atoms. Particular configurations of boron or nitrogen substitutional doping are found to be very efficient for providing such states and thus enhancing storage capacity. Optimal doping conditions are suggested based on our calculations for the binding energy and ratio between metal and hydrogen molecules.

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Authors

  • Seung-Hoon Jhi

    Department of Physics, Pohang University of Science and Technology, Department of Physics, Pohang Univerisity of Science and Technology

  • Gyubong Kim

    Department of Physics, Pohang University of Science and Technology, Department of Physics, Pohang Univerisity of Science and Technology

  • Noejung Park

    Department of Applied Phyiscs, Dankuk University, Department of Applied Physics, Dankuk Univerisity, Department of Applied Physics, Dankook University, 44-1, Jukjeon-dong, Yongin-si, Gyeonggi-do, 448-701, Korea

  • Steven G. Louie

    Department of Physics, UC Berkeley, Department of Physics, University of California at Berkeley and Materials Sciences Division of Lawrence Berkeley National Laboratory, UC Berkeley, and LBL, UC Berkeley, Dept. of Physics, UC Berkeley; MSD, LBNL, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Molecular Foundry, LBNL and Physics Dept, UC Berkeley, UC Berkeley and LBNL, University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Marvin L. Cohen

    UC Berkeley, Lawrence Berkeley National Laboratory, Department of Physics, U C Berkeley, Material Science Divsion, LBNL, epartment of Physics, UC Berkeley, University of California, Berkeley, UC Berkeley, and LBL, UC Berkeley, UC Berkeley \& LBNL