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

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• 作者：Ryan Lacdao Arevalo ; Mary Clare Sison Esca?o ; Elod Gyenge ; Hideaki Kasai
• 关键词：Density functional theory ; Borohydride ; 3d transition metals ; Magnetic effect
• 刊名：Surface Science
• 出版年：2012
• 出版时间：December, 2012
• 年：2012
• 卷：606
• 期：23-24
• 页码：1954-1959
• 全文大小：678 K

文摘

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.