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

SURFACE SCIENCE

卷:606

Article

Arevalo, Ryan Lacdao¹  Escano, Mary Clare Sison¹  Gyenge, Elod²  Kasai, Hideaki¹ 

[1] Osaka Univ, Dept Precis Sci & Technol & Appl Phys, Suita, Osaka 5650871, Japan

[2] Univ British Columbia, Dept Chem & Biol Engn, Vancouver, BC V6T 1Z3, Canada

关键词: Density functional theory;    Borohydride;    3d transition metals;    Magnetic effect;   

DOI  :  10.1016/j.susc.2012.08.004

来源: Elsevier

【 摘 要 】

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-d(zz) 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. (c) 2012 Elsevier B.V. All rights reserved.

【 授权许可】

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