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• W2318380037 abstract "The left-eigenstate completely renormalized coupled-cluster (CC) method with singles, doubles, and noniterative triples [CR-CC(2,3)] and a few representative density functional theory (DFT) approaches have been applied to methanol oxidation to formic acid on a Au8– cluster, which is a model for aerobic oxidations on gold nanoparticles. It is demonstrated that CR-CC(2,3) supports the previous exothermic reaction mechanism, placing the initial rate-determining transition state, which corresponds to hydrogen transfer from the methoxy species to the molecular oxygen, at about 20 kcal/mol above the reactants, less than 40 kcal/mol above the O2 and CH3O– species coadsorbed on Au8–, and considerably above the remaining two transition states along the reaction pathway. The DFT calculations using the previously exploited M06 hybrid functional show reasonable agreement with CR-CC(2,3), but B3LYP offers additional improvements in the description of the relevant activation energies. Pure functionals, including M06-L, BP86, and TPSS, do not work well, significantly underestimating the activation barriers, but dispersion corrections, as in B97-D, bring the results closer to the M06 accuracy level." @default.
• W2318380037 created "2016-06-24" @default.
• W2318380037 creator A5017816540 @default.
• W2318380037 creator A5036199301 @default.
• W2318380037 creator A5054492250 @default.
• W2318380037 date "2013-10-01" @default.
• W2318380037 modified "2023-10-16" @default.
• W2318380037 title "Aerobic Oxidation of Methanol to Formic Acid on Au₈^–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations" @default.
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• W2318380037 doi "https://doi.org/10.1021/jp4030969" @default.
• W2318380037 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23962375" @default.
• W2318380037 hasPublicationYear "2013" @default.
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