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Phys. Rev. B 78, 085408 (2008) [5 pages]

Optimization of metal dispersion in doped graphitic materials for hydrogen storage

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Gyubong Kim and Seung-Hoon Jhi*
Department of Physics, Pohang University of Science and Technology, Pohang 790-784, Republic of Korea

Noejung Park
Department of Applied Physics, Dankook University, 126 Jukjeon-dong, Yongin, Gyeonggido 448-701, Republic of Korea

Steven G. Louie and Marvin L. Cohen
Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

Received 30 April 2008; published 7 August 2008

The noncovalent 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 acceptorlike states in the absorbents is essential for enhancing the metal adsorption strength and for increasing the number of hydrogen molecules attached to the metal atoms. Particular configurations of boron 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.

© 2008 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.78.085408
DOI:
10.1103/PhysRevB.78.085408
PACS:
68.43.Bc, 68.55.Ln, 73.20.Hb, 84.60.Ve

*Corresponding author. jhish@postech.ac.kr

 
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