Density functional theory study of water activation and COads + OHads reaction on pure platinum and bimetallic platinum/ruthenium nanoclusters |
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| Authors: | Perez Alejandro Vilkas Marius J Cabrera Carlos R Ishikawa Yasuyuki |
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| Institution: | Department of Chemistry and the Chemical Physics Program, University of Puerto Rico, P.O. Box 23346, San Juan, Puerto Rico. |
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| Abstract: | A density functional theory study of the elementary steps that lead to the removal of CO(ads(Pt)) over alloyed and sequentially deposited Pt/Ru bimetallic nanoclusters is presented. The reaction energies and activation barriers for the H2O(ads(Ru)) dissociation and CO(ads(Pt)) + OH(ads(Ru)) reaction are estimated in solid-gas interface and in a microsolvated environment to determine which surface morphology is more tolerant to COads poisoning. On the basis of the energetics, the sequentially deposited Pt/Ru nanocluster is predicted to be a much more promising anode catalyst than the alloy cluster surface in fuel cell applications. |
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