TY - JOUR
T1 - A density-functional study of the energetics of H2O dissociation on bimetallic Pt/Ru nanoclusters
AU - Ishikawa, Yasuyuki
AU - Diaz-Morales, Robert R.
AU - Perez, Alejandro
AU - Vilkas, Marius J.
AU - Cabrera, Carlos R.
N1 - Funding Information:
The authors gratefully acknowledge financial support from the ARL Collaborative Technology Alliance in Power and Energy, Cooperative Agreement # DAAD19-01-2-0010, and from the NASA-UPR Center for Nanoscale Materials under NASA URC Grant # NCC3-1034.
PY - 2005/8/15
Y1 - 2005/8/15
N2 - A density-functional study of homolytic and heterolytic O-H bond cleavage in the dehydrogenation reaction of H2Oads has been carried out on ruthenium sites in bimetallic Pt(1 1 1)/Ru nanoclusters of varying surface morphology. The Ru sites are either produced by co-deposition, forming an alloy, or by sequential deposition. The reaction energies and activation barriers for H2Oads dissociation on the Ru sites are estimated. On the basis of the energetics of H2O ads(Ru) dissociation on the Ru sites, the sequentially deposited Pt/Ru bimetallic cluster surface is predicted to be more catalytically active in water activation and COads oxidation than the alloy surface.
AB - A density-functional study of homolytic and heterolytic O-H bond cleavage in the dehydrogenation reaction of H2Oads has been carried out on ruthenium sites in bimetallic Pt(1 1 1)/Ru nanoclusters of varying surface morphology. The Ru sites are either produced by co-deposition, forming an alloy, or by sequential deposition. The reaction energies and activation barriers for H2Oads dissociation on the Ru sites are estimated. On the basis of the energetics of H2O ads(Ru) dissociation on the Ru sites, the sequentially deposited Pt/Ru bimetallic cluster surface is predicted to be more catalytically active in water activation and COads oxidation than the alloy surface.
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U2 - 10.1016/j.cplett.2005.05.128
DO - 10.1016/j.cplett.2005.05.128
M3 - Article
AN - SCOPUS:22944466919
SN - 0009-2614
VL - 411
SP - 404
EP - 410
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -