A theoretical study of structure and stability of borohydride on 3d transition metals

Material type: 文書・図像類

Author: Arevalo, Ryan Lacdaoほか

Publisher: Elsevier B.V.

Publication date: 2012-09

Material Format: Digital

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Note (General)：: The adsorption of borohydride on 3d transition metals (Cr, Mn, Fe, Co, Ni and Cu) was studied using first principles calculations within spin-polarize...

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Material Type: 文書・図像類
Title: A theoretical study of structure and stability of borohydride on 3d transition metals
Author/Editor: Arevalo, Ryan Lacdao
Escano, Mary Clare Sison
Gyenge, Elod
Kasai, Hideaki
Author Heading: Arevalo, Ryan Lacdao
Escano, Mary Clare Sison
Gyenge, Elod
Kasai, Hideaki
Publication, Distribution, etc.: Elsevier B.V.
Publication Date: 2012-09
Publication Date (W3CDTF): 2012-09
Periodical title: Surface Science
No. or year of volume/issue: 606
Volume: 606
Pages: 1954-1959
Text Language Code: eng
Subject Heading: Density functional theory, Borohydride
3d transitional metals
magnetic effect
Target Audience: 一般
Note (General): The adsorption of borohydride on 3d transition metals (Cr, Mn, Fe, Co, Ni and Cu) was studied using first principles calculations within spin-polarized density functional theory. Magnetic effect on the stability of borohydride is noted. Molecular adsorption is favorable on Co, Ni and Cu, which is characterized by the strong s-dzz hybridization of the adsorbate-substrate states. Dissociated adsorption structure yielding one or two H adatom fragments on the surface is observed for Cr, Mn and Fe.
Access Restrictions: 限定公開
Rights (production): (c) 2012 Elsevier B.V.
Related Material (DOI): 10.1016/j.susc.2012.08.004
Data Provider (Database): 国立情報学研究所 : 学術機関リポジトリデータベース（IRDB）（機関リポジトリ）
https://irdb.nii.ac.jp
Original Data Provider (Database): 福井大学 : 福井大学学術機関リポジトリ