Jump to main content
Jump to site search

Issue 3, 2013
Previous Article Next Article

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

Author affiliations

Abstract

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 dx2y2 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.

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

Back to tab navigation

Publication details

The article was received on 23 Sep 2012, accepted on 05 Nov 2012 and first published on 06 Nov 2012


Article type: Paper
DOI: 10.1039/C2DT32226A
Citation: Dalton Trans., 2013,42, 770-775
  •   Request permissions

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

    R. L. Arevalo, M. C. S. Escaño, A. Y. Wang and H. Kasai, Dalton Trans., 2013, 42, 770
    DOI: 10.1039/C2DT32226A

Search articles by author

Spotlight

Advertisements