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Ab initio study on the hydrogen desorption from MH-NH3 (M = Li, Na, K) hydrogen storage systems

https://hiroshima.repo.nii.ac.jp/records/2007283
https://hiroshima.repo.nii.ac.jp/records/2007283
4e77ee8c-1bf0-44fb-ae90-85bf7c4e4eeb
名前 / ファイル ライセンス アクション
JChemPhys_134_124515.pdf JChemPhys_134_124515.pdf (1.4 MB)
Item type デフォルトアイテムタイプ_(フル)(1)
公開日 2023-03-18
タイトル
タイトル Ab initio study on the hydrogen desorption from MH-NH3 (M = Li, Na, K) hydrogen storage systems
言語 en
作成者 Yamane, Aki

× Yamane, Aki

en Yamane, Aki

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Shimojo, Fuyuki

× Shimojo, Fuyuki

en Shimojo, Fuyuki

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Hoshino, Kozo

× Hoshino, Kozo

en Hoshino, Kozo

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Ichikawa, Takayuki

× Ichikawa, Takayuki

en Ichikawa, Takayuki

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Kojima, Yoshitsugu

× Kojima, Yoshitsugu

en Kojima, Yoshitsugu

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アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利情報
権利情報 Copyright (c) 2011 American Institute of Physics.
主題
主題Scheme NDC
主題 420
内容記述
内容記述 The hydrogen storage system LiH + NH_3 <-> LiNH_2 + H_2 is one of the most promising hydrogen storage systems, where the reaction yield can be increased by replacing Li in LiH with other alkali metals (Na or K) in order of Li < Na < K. In this paper, we have studied the alkali metal M (M = Li, Na, K) dependence of the reactivity of MH with NH_3 by calculating the potential barrier of the H_2 desorption process from the reaction of an M_2H_2 cluster with an NH_3 molecule based on the ab initio structure optimization method. We have shown that the height of the potential barrier becomes lower in order of Li, Na, and K, where the difference of the potential barrier in Li and Na is relatively smaller than that in Na and K, and this tendency is consistent with the recent experimental results. We have also shown that the H-H distance of the H_2 dimer at the transition state takes larger distance and the change of the potential energy around the transition state becomes softer in order of Li, Na, and K. There are almost no M dependence in the charge of the H atom in NH_3 before the reaction, while that of the H atom in M_2H_2 takes larger negative value in order of Li, Na, and K. We have also performed molecular dynamics simulations on the M_2H_2-NH_3 system and succeeded to reproduce the H_2 desorption from the reaction of Na_2H_2 with NH_3.
言語 en
出版者
出版者 American Institute of Physics
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 journal article
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
関連情報
識別子タイプ DOI
関連識別子 10.1063/1.3562122
関連情報
識別子タイプ DOI
関連識別子 http://dx.doi.org/10.1063/1.3562122
収録物識別子
収録物識別子タイプ ISSN
収録物識別子 0021-9606
収録物識別子
収録物識別子タイプ NCID
収録物識別子 AA00694991
開始ページ
開始ページ 124515-1
書誌情報 Journal of Chemical Physics
Journal of Chemical Physics

巻 134, 号 12, p. 124515-1-124515-8, 発行日 2011-03-29
旧ID 32009
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