Hydrogen storage capacity of C60 (OM)12 (M=Li and Na) clusters

Qi Peng; Gang Chen; Hiroshi Mizuseki; Yoshiyuki Kawazoe

doi:10.1063/1.3268919

Hydrogen storage capacity of C₆₀ (OM)₁₂ (M=Li and Na) clusters

Qi Peng, Gang Chen, Hiroshi Mizuseki, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

41 Citations (Scopus)

Abstract

By using density functional theory, the hydrogen storage capacity of C ₆₀M (OM)₁₂ (M=Li and Na) clusters has been studied. The atomic charge transfer process has been analyzed to explain the reason why H₂ molecules can be attracted. Through our calculation, we found that C₆₀ (OM)₁₂ (M=Li and Na) possesses an adequate hydrogen binding energy which is suitable for practical storage usage at ambient temperature. When these clusters reach their maximum H₂ uptake capacity, the mean hydrogen binding energy is 0.115 eV/ H₂ for C ₆₀ (OLi)₁₂ · 54 H₂ and 0.122 eV/ H ₂ for C₆₀ (ONa)₁₂ 54 H₂ with the gravimetric hydrogen percentage of 9.78 and 8.33 wt %, respectively.

Original language	English
Article number	214505
Journal	Journal of Chemical Physics
Volume	131
Issue number	21
DOIs	https://doi.org/10.1063/1.3268919
Publication status	Published - 2009

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Hydrogen storage capacity of C60 (OM)12 (M=Li and Na) clusters",

abstract = "By using density functional theory, the hydrogen storage capacity of C 60M (OM)12 (M=Li and Na) clusters has been studied. The atomic charge transfer process has been analyzed to explain the reason why H2 molecules can be attracted. Through our calculation, we found that C60 (OM)12 (M=Li and Na) possesses an adequate hydrogen binding energy which is suitable for practical storage usage at ambient temperature. When these clusters reach their maximum H2 uptake capacity, the mean hydrogen binding energy is 0.115 eV/ H2 for C 60 (OLi)12 · 54 H2 and 0.122 eV/ H 2 for C60 (ONa)12 54 H2 with the gravimetric hydrogen percentage of 9.78 and 8.33 wt %, respectively.",

author = "Qi Peng and Gang Chen and Hiroshi Mizuseki and Yoshiyuki Kawazoe",

note = "Funding Information: This work was supported by Global COE Program “Materials Integration (International Center of Education and Research), Tohoku University,” MEXT, Japan. The authors gratefully acknowledge SR 11000 supercomputing resources from the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University. We acknowledge Dr. Rodion V. Belosludov for his helpful suggestions.",

year = "2009",

doi = "10.1063/1.3268919",

language = "English",

volume = "131",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

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TY - JOUR

T1 - Hydrogen storage capacity of C60 (OM)12 (M=Li and Na) clusters

AU - Peng, Qi

AU - Chen, Gang

AU - Mizuseki, Hiroshi

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: This work was supported by Global COE Program “Materials Integration (International Center of Education and Research), Tohoku University,” MEXT, Japan. The authors gratefully acknowledge SR 11000 supercomputing resources from the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University. We acknowledge Dr. Rodion V. Belosludov for his helpful suggestions.

PY - 2009

Y1 - 2009

N2 - By using density functional theory, the hydrogen storage capacity of C 60M (OM)12 (M=Li and Na) clusters has been studied. The atomic charge transfer process has been analyzed to explain the reason why H2 molecules can be attracted. Through our calculation, we found that C60 (OM)12 (M=Li and Na) possesses an adequate hydrogen binding energy which is suitable for practical storage usage at ambient temperature. When these clusters reach their maximum H2 uptake capacity, the mean hydrogen binding energy is 0.115 eV/ H2 for C 60 (OLi)12 · 54 H2 and 0.122 eV/ H 2 for C60 (ONa)12 54 H2 with the gravimetric hydrogen percentage of 9.78 and 8.33 wt %, respectively.

AB - By using density functional theory, the hydrogen storage capacity of C 60M (OM)12 (M=Li and Na) clusters has been studied. The atomic charge transfer process has been analyzed to explain the reason why H2 molecules can be attracted. Through our calculation, we found that C60 (OM)12 (M=Li and Na) possesses an adequate hydrogen binding energy which is suitable for practical storage usage at ambient temperature. When these clusters reach their maximum H2 uptake capacity, the mean hydrogen binding energy is 0.115 eV/ H2 for C 60 (OLi)12 · 54 H2 and 0.122 eV/ H 2 for C60 (ONa)12 54 H2 with the gravimetric hydrogen percentage of 9.78 and 8.33 wt %, respectively.

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Hydrogen storage capacity of C₆₀ (OM)₁₂ (M=Li and Na) clusters

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