A Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Layer: <i>Ab initio</i> Molecular-Dynamics Simulations
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- Harada Akiko
- Faculty of Integrated Arts and Sciences, Hiroshima University
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- Shimojo Fuyuki
- Department of Physics, Faculty of Science, Kumamoto University
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- Hoshino Kozo
- Faculty of Integrated Arts and Sciences, Hiroshima University
書誌事項
- タイトル別名
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- A Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Layer: Ab initio Molecular-Dynamics Simulations
- Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Layer Ab initio Molecular Dynamics Simulations
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抄録
We have carried out ab initio molecular-dynamics simulations for the model system of hydrogen-adsorbed graphite to investigate the temperature-induced desorption of hydrogen atoms from the graphite and found for the first time by the ab initio electronic structure calculations the desorption of hydrogen atoms as a hydrogen dimer, which moves almost freely between graphite layers. We have also investigated the microscopic mechanism of the desorption and the dimerization of the hydrogen atoms based on the electron density distribution as well as the overlap population analysis, and clarified that the dimerization occurs through the intermediate ‘bridge’ state such as –C–H–H–C–. Considering the increase in the temperature due to the recrystallization occurred in the nanostructured graphite, our results are consistent with the experimental results, in the sense that the recrystallization of the nanostructured graphite is necessary for the desorption of hydrogen atoms observed experimentally at higher temperature.
収録刊行物
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- Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan 74 (8), 2270-2276, 2005
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390282679164784256
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- NII論文ID
- 110001979704
- 210000105594
- 130004539362
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- NII書誌ID
- AA00704814
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- BIBCODE
- 2005JPSJ...74.2270H
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- COI
- 1:CAS:528:DC%2BD2MXhtFWisLvK
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 7394872
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- 使用不可