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- W2401830433 abstract "A method is developed to use ab initio calculations to predict what materials will have high catalytic activity for heterogeneous dissociative adsorp- tion reactions. This method may be used to restrict the combinatorial possibilities of materials selection to a reasonable search space. The method is demonstrated for the test case of the oxygen reduction reaction, and it is shown that an Ag-Pt compound is superior to the standard Pt catalyst. Density functional theory was used to evaluate dissociative adsorption of oxygen on Agn .n D 4; 6; 8; 14/; Ptm .m D 2; 4; 8/ ,a nd Ag nPtm (.n;m/ D.4; 2/, (6, 2), (4, 4)) clusters. Stable adsorbed, dissociated, and activated states and ener- gies were found. The AgPt compounds show enhanced performance over Ag and Pt clusters of comparable size. Calculated energy of associative and dissociative ad- sorption on Pt and Ag is in broad agreement with experiment. DFT models of oxygen adsorption and dissociation on slabs of Ag, Pt, and PtAgx were found to agree with experiments and cluster models. A model is given to ex- plain the reactivity of oxygen with Pt and Ag. A Pt/Ag bilayer and a random alloy are examined through experiment and simulation to show that it is possible to fine tune electronic properties, and therefore reactivity for oxygen dissociation. The re- activity of these compounds toward oxygen is generally intermediate to that of pure Ag and Pt; thus a AgPt alloy is expected to be a better low-temperature catalyst for oxygen dissociation than pure Ag or Pt under nearly reversible conditions. Indeed, experiments confirm an Ag3Pt2 alloy to show superior activity at lower than half the platinum loading. Stress analysis confirms that the altered electronic structure, and thus the enhanced catalytic activity, must be due to an alloying effect rather than a strain effect from lattice expansion." @default.
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- W2401830433 date "2010-01-01" @default.
- W2401830433 modified "2023-09-23" @default.
- W2401830433 title "Chapter 10 Design of Heterogeneous Catalysts and the Application to the Oxygen Reduction Reaction" @default.
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