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Dissociation mechanism of ethylene molecules with a Ni cluster:ab initio molecular-dynamics study
http://hdl.handle.net/2298/26165
http://hdl.handle.net/2298/2616589b7d60c-4af7-42eb-ad78-711873f59d2a
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PR0014_033-039.pdf (1.1 MB)
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| Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
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| 公開日 | 2012-12-20 | |||||
| タイトル | ||||||
| タイトル | Dissociation mechanism of ethylene molecules with a Ni cluster:ab initio molecular-dynamics study | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | departmental bulletin paper | |||||
| 著者 |
Shimamura, Kohei
× Shimamura, Kohei× Oguri, Tomoya× Shibuta, Yasushi× 大村, 訓史× 下條, 冬樹× Yamaguchi, Shu |
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| 内容記述 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | The dissociation reactions of ethylene molecules on a Ni cluster are examined by means of ab initio molecular-dynamics simulations. The dissociation reactions of hydrogen atoms are observed at a rate of about 20 ps -1 in our simulations. While more than half of the dissociated hydrogen atoms exist around the Ni cluster, the rest form hydrogen molecules. We also calculate the activation energy for the dissociation reaction of a hydrogen atom to be about 0.52 eV, which corresponds to a rate of only about 0.1 ps -1. To explain the large difference between these reaction rates, we investigate adsorption energies of the ethylene molecule on the Ni cluster. As a result, we clarify that the adsorption energy is more than 1.5 eV, which is three times greater than the activation energy for the hydrogen dissociation. Therefore, the adsorption energy is responsible for the increase of the rate of the dissociation reaction. | |||||
| 書誌情報 |
en : Physics Reports of Kumamoto University 巻 14, 号 1, p. 33-39, 発行年 2012 |
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| ISSN | ||||||
| 収録物識別子 | 0303-4070 | |||||
| NCID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AA00774081 | |||||
| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| 日本十進分類法 | ||||||
| 主題Scheme | NDC | |||||
| 主題 | 431.1 | |||||
| 出版者 | ||||||
| 出版者 | 熊本大学 | |||||
| 言語 | ja | |||||
