Journal
DALTON TRANSACTIONS
Volume 42, Issue 3, Pages 770-775Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2dt32226a
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Funding
- MEXT (Ministry of Education, Culture, Sports, Science and Technology) [2203-22104008, 22510107]
- JST (Japan Science and Technology Agency)
- Large Scale Simulation Program KEK of the High Energy Accelerator Research Organization [T10-12]
- Ministry of Education, Culture, Sports, Science and Technology (MEXT)
- Japan Society for Promotion of Science (JSPS)
- Grants-in-Aid for Scientific Research [22510107, 22104008] Funding Source: KAKEN
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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 (d(xy) and d(x2-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.
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