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- W2050072929 abstract "We performed density-functional theory analysis of nondissociative CO adsorption on 22 binary Au-alloy (AunMm) clusters: n=0–3, m=0–3, and m+n=2 (dimers) or 3 (trimers), M=Cu∕Ag∕Pd∕Pt. We report basis-set superposition error corrections to adsorption energies and include both internal energy of adsorption (ΔUads) and Gibbs free energy of adsorption (ΔGads) at standard conditions (298.15K and 1atm). We found onefold (atop) CO binding on all the clusters except Pd2 (twofold/bridged), Pt2 (twofold/bridged), and Pd3 (threefold). In agreement with the experimental results, we found that CO adsorption is thermodynamically favorable on pure Au∕Cu clusters but not on pure Ag clusters and also observed the following adsorption affinity trend: Pd>Pt>Au>Cu>Ag. For alloy dimers we found the following patterns: Au2>MAu>M2 (M=Ag∕Cu) and M2>MAu>Au2 (M=Pd∕Pt). Alloying Ag∕Cu dimers with (more reactive) Au enhanced adsorption and the opposite effect was observed for Pd∕Pt dimers. The Ag–Au, Cu–Au, and Pd–Au trimers followed the trends observed on dimers: Au3>MAu2>M2Au>M3 (M=Ag∕Cu) and Pd3>Pd2Au>PdAu2>Au3. Interestingly, Pt–Au trimers reacted differently and alloying with Au systematically increased the adsorption affinity: PtAu2>Pt2Au>Pt3>Au3. A strikingly different behavior of Pt is also manifested by the triplet spin state and onefold (atop) binding in Pt3–CO which is in contradiction with the singlet spin state and threefold binding in Pd3–CO. We found a linear correlation between CO binding energy (BE) and elongation of the CO bond. For Ag–Au and Cu–Au clusters, the increase in CO BE (and elongation of the C–O bond which is probably due to the back donation) is accompanied by the decrease in the cluster-CO distance suggesting that the donation (from 5σ highest occupied molecular orbital in CO to cluster lowest unoccupied molecular orbital) mechanism also contributes to the BE. For Pd–Au clusters, the cluster-CO distance (and CO bond length) increases with increase in the BE, suggesting that the donation mechanism may not be important for those clusters. No clear trend was observed for Pt–Au clusters." @default.
- W2050072929 created "2016-06-24" @default.
- W2050072929 creator A5010630640 @default.
- W2050072929 creator A5058918690 @default.
- W2050072929 creator A5060645439 @default.
- W2050072929 creator A5074513119 @default.
- W2050072929 date "2006-11-16" @default.
- W2050072929 modified "2023-10-17" @default.
- W2050072929 title "CO adsorption on pure and binary-alloy gold clusters: A quantum chemical study" @default.
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