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• W2006976654 abstract "Direct synthesis of H2O2 from H2 and O2 is a reaction of commercial interest. In addition, this reaction is likely to occur in situ during gas-phase propylene epoxidation using H2 and O2 on Au/Ti-based catalysts. To consider the effect of alloying on H2O2 formation on Au-containing clusters, we have performed a B3LYP-based density functional theory analysis of H2O2 formation from H2 and O2 on Ag, Ag−Au, Cu, Cu−Au, Pd, and Pd−Au dimers and trimers. The LANL2DZ pseudopotential and the corresponding double-ζ basis set was used for heavy atoms, while a 6-311+G(3df) basis set was used for O and H. We report kinetic and thermodynamic parameters at standard conditions (298.15 K, 1 atm) for following elementary steps: (1) molecular adsorption of O2, (2) first H2 addition to make the hydroperoxy (OOH) species, and (3) second H2 addition to make H2O2. Formation of the OOH species is thermodynamically (and in some cases kinetically) unfavorable on all the Cu- and Ag-containing dimers. Although the kinetics is favorable, formation of the OOH species is thermodynamically unfavorable on all the Cu- and Ag-containing trimers except CuAu2. The H2O2 formation step is, however, thermodynamically unfavorable on CuAu2. Contradictory to findings on pure Au clusters, we predict that the H2O2 formation on small Ag, Ag−Au, Cu, and Cu−Au clusters is not feasible mainly due to the unfavorable thermodynamics (298.15 K, 1 atm) of the H2 addition steps. These predictions are also applicable to Pd2, Pd2Au, and PdAu2 clusters. On the other hand, formation of the OOH and H2O2 species is both kinetically and thermodynamically favorable on PdAu and Pd3 clusters. Thus, on the basis of computational screening of the catalytic activity of fifteen pure and Au-alloy dimers and trimers reported here, in addition to Au3, we identify PdAu and Pd3 as potentially active clusters for OOH and H2O2 formation from H2 and O2." @default.
• W2006976654 created "2016-06-24" @default.
• W2006976654 creator A5018593656 @default.
• W2006976654 creator A5058918690 @default.
• W2006976654 creator A5060645439 @default.
• W2006976654 date "2007-04-27" @default.
• W2006976654 modified "2023-10-16" @default.
• W2006976654 title "Investigation of Gold−Silver, Gold−Copper, and Gold−Palladium Dimers and Trimers for Hydrogen Peroxide Formation from H₂ and O₂" @default.
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• W2006976654 doi "https://doi.org/10.1021/jp066828a" @default.
• W2006976654 hasPublicationYear "2007" @default.
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