Structure and stability of borohydride on Au(111) and Au3M(111) (M = Cr, Mn, Fe, Co, Ni) surfaces

Material type: 文書・図像類

Author: Arevalo, Ryan Lacdaoほか

Publisher: RSC Publishing

Publication date: 2013-01

Material Format: Digital

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Note (General)：: We study the adsorption of borohydride on Au and Au-based alloys (Au3M with M = Cr, Mn, Fe, Co, and Ni) using first-principles calculations based on s...

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Material Type: 文書・図像類
Title: Structure and stability of borohydride on Au(111) and Au3M(111) (M = Cr, Mn, Fe, Co, Ni) surfaces
Author/Editor: Arevalo, Ryan Lacdao
Escano, Mary Clare Sison
Wang, Andrew
Kasai, Hideaki
Author Heading: Arevalo, Ryan Lacdao
Escano, Mary Clare Sison
Wang, Andrew
Kasai, Hideaki
Publication, Distribution, etc.: RSC Publishing
Publication Date: 2013-01
Publication Date (W3CDTF): 2013-01
Periodical title: Dalton Transactions
No. or year of volume/issue: 42
Volume: 42
Pages: 770-775
Text Language Code: eng
Target Audience: 一般
Note (General): We study the adsorption of borohydride on Au and Au-based alloys (Au3M with M = Cr, Mn, Fe, Co, and Ni) using first-principles calculations based on spin-polarized density functional theory. Favorable molecular adsorption and greater adsorption stability compared to pure Au are achieved on Au3M alloys. For these alloys, there is an emergence of unoccupied states in the surface d band around the Fermi level with respect to the fully occupied d band of pure Au. Thus, the derived antibonding state of the sp?d interaction is upshifted and becomes unoccupied compared to pure Au. The B?H bond elongation of the adsorbed borohydride on these alloy surfaces points to the role of surface-parallel (dxy and dx2-y2 states) components of the d-band of the alloying metal M, most pronouncedly in the cases of M = Co or Ni. On the alloy surfaces, B binds directly with the alloying metal, unlike in the case of pure Au where the surface bonding is through the H atoms. These results pose relevant insights into the design of Au-based anode catalysts for the direct borohydride fuel cell.
Access Restrictions: 限定公開
Related Material (DOI): 10.1021/jp311904k
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