TY - JOUR
T1 - Chemical engineering of prehydrogenated C and BN-sheets by Li
T2 - Application in hydrogen storage
AU - Khazaei, Mohammad
AU - Bahramy, Mohammad Saeed
AU - Venkataramanan, Natarajan Sathiyamoorthy
AU - Mizuseki, Hiroshi
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
The authors sincerely thank the crew of the Center for Computational Materials Science of Institute for Materials Research, Tohoku University, for their continuous support of supercomputing facilities. The authors are also grateful to Professor R. V. Belosludov for his helpful comments. M.K., N.S.V., and H.M. acknowledge their funding from the New Energy and Industrial Technology Development Organization (NEDO).
PY - 2009
Y1 - 2009
N2 - Our first-principles calculations show that if the hydrogen atoms on one of the faces of a graphane sheet (prehydrogenated graphene) are substituted with Li atoms, the resulting monolayer attains a good hydrogen storage capacity of around 3.8 wt % close to the revised Department of Energy (DOE) target. It is observed that Li atoms are strongly hybridized with the monolayer and donate their electrons to the substrate such that their binding energy to the surface becomes around -3.27 eV, which is far larger than the cohesive energy of Li in its metal bulk structure. It indicates that Li atoms on the monolayer are not aggregated or clusterized at high doping concentration and high temperature. Our calculation shows that the binding energy of H2 molecules with the monolayer surface is around -0.1 eV resulting from the electrostatic interaction of the polarized charge of hydrogen molecules with the induced electric field by positively charged Li atoms. Similarly, we have examined the hydrogen storage capacity of Li-substituted prehydrogenated boron nitride (BN) sheet; it is observed that it also has a very good hydrogen storage capability similar to Li-substituted graphane sheet.
AB - Our first-principles calculations show that if the hydrogen atoms on one of the faces of a graphane sheet (prehydrogenated graphene) are substituted with Li atoms, the resulting monolayer attains a good hydrogen storage capacity of around 3.8 wt % close to the revised Department of Energy (DOE) target. It is observed that Li atoms are strongly hybridized with the monolayer and donate their electrons to the substrate such that their binding energy to the surface becomes around -3.27 eV, which is far larger than the cohesive energy of Li in its metal bulk structure. It indicates that Li atoms on the monolayer are not aggregated or clusterized at high doping concentration and high temperature. Our calculation shows that the binding energy of H2 molecules with the monolayer surface is around -0.1 eV resulting from the electrostatic interaction of the polarized charge of hydrogen molecules with the induced electric field by positively charged Li atoms. Similarly, we have examined the hydrogen storage capacity of Li-substituted prehydrogenated boron nitride (BN) sheet; it is observed that it also has a very good hydrogen storage capability similar to Li-substituted graphane sheet.
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U2 - 10.1063/1.3247342
DO - 10.1063/1.3247342
M3 - Article
AN - SCOPUS:70450242631
VL - 106
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 9
M1 - 094303
ER -