Journal
JOURNAL OF STRUCTURAL CHEMISTRY
Volume 56, Issue 4, Pages 608-618Publisher
PLEIADES PUBLISHING INC
DOI: 10.1134/S0022476615040022
Keywords
AlnPt bimetallic cluster; hydrogen adsorption; DFT calculations; dissociation mechanism
Funding
- Natural Science Foundation of Shanxi [2013011009-6]
- High School 131 Leading Talent Project of Shanxi, Undergraduate Training Programs for Innovation and Entrepreneurship of Shanxi Province [2013145, 2015537]
- Shanxi Normal University [SD2013CXCY-65]
- Teaching Reform Project of Shanxi Normal University [SD2013JGXM-51]
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Bimetallic alloys are considered to be a promising type of catalysts with improved activity and selectivity that are distinct from those of the corresponding pure nanoclusters [1-4]. Using first principles density functional calculations, we study the structures and energies of Al (n) Pt bimetallic clusters up to 13 atoms. If platinum, nickel, and other transition metal catalysts are particularly important in the catalysis of hydrogen, hydrogen adsorption on a metal surface is an important step in the catalytic reaction. Because of large exothermic energy changes and relatively small activation energies, Al7Pt and Al12Pt could serve as highly efficient and low-cost catalysts for the hydrogen dissociation. To clarify this assumption and achieve a good understanding, the H-2 adsorption and dissociation over bimetallic AlPt clusters are systematically investigated in our work.
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