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Study of Hydrogen Adsorption by V, V-Ti alloy and V-oxide through ab initio Calculations
https://doi.org/10.15099/00006479
https://doi.org/10.15099/0000647921d03d2b-2baf-4fee-974b-3abab9fb2af1
名前 / ファイル | ライセンス | アクション |
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annual_report23-4.pdf (886.8 kB)
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Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
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公開日 | 2007-10-03 | |||||
タイトル | ||||||
タイトル | Study of Hydrogen Adsorption by V, V-Ti alloy and V-oxide through ab initio Calculations | |||||
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 | |||||
ID登録 | ||||||
ID登録 | 10.15099/00006479 | |||||
ID登録タイプ | JaLC | |||||
著者 |
Wang, L.
× Wang, L.× Hayakawa, R.× Hatano, Yuji× Watanabe, Kuniaki |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The adsorption of hydrogen on surfaces of vanadium, vanadium-titatnium alloy and vanadium oxide was studied by ab initio calculations using Gaussian03 package. The activation and adsorption energies for adsorption were evaluated by scanning potential energy surfaces of respective systems comprising a hydrogen molecule and small cluster consisting of several metal atoms for modelling an alloy surface to reduce computational cost. The surfaces investigated were V(110), V-Ti(110), VO(111) and VO(110), diaerent cluster models being adopted for some surfaces to examine their validities and to and an appropriate cluster model and adsorption site. By comparing the results obtained by using the alloy and/or compound in diaerent cases, it was found that the activation energy for adsorption is larger for surfaces with an oxygen adlayer than for clean and Ti-covered vanadium surfaces. These andings are in good agreement with experimental observations. It was also demonstrated that diaerent cluster models for a given alloy give similar activation and adsorption energies. | |||||
引用 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 富山大学水素同位体科学研究センター研究報告 = Annual Report of Hydrogen Isotope Research Center, Toyama University 23, 29-41.(2003) | |||||
書誌情報 |
富山大学水素同位体科学研究センター研究報告 = Annual Report of Hydrogen Isotope Research Center, Toyama University 巻 23, p. 29-41, 発行日 2003 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 0916-8486 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA11841872 | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | application/pdf | |||||
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 | |||||
出版者 | ||||||
出版者 | 富山大学水素同位体科学研究センター | |||||
資源タイプ(DSpace) | ||||||
内容記述タイプ | Other | |||||
内容記述 | Article |