Title of article
A theoretical study of the structure and stability of borohydride on 3d transition metals
Author/Authors
Arevalo، نويسنده , , Ryan Lacdao and Escaٌo، نويسنده , , Mary Clare Sison and Gyenge، نويسنده , , Elod and Kasai، نويسنده , , Hideaki، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2012
Pages
6
From page
1954
To page
1959
Abstract
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.
Keywords
3d Transition metals , magnetic effect , Borohydride , Density functional theory
Journal title
Surface Science
Serial Year
2012
Journal title
Surface Science
Record number
1687209
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