Design of oxygen reduction bimetallic catalysts: Ab-initio-derived thermodynamic guidelines

Article Abstract:

Thermodynamic properties, especially Gibbs free energies of (deltaG1), (deltaG2), and (deltaG4) are carefully calculated with density functional theory in order to obtain new insights into the oxygen reduction reaction (ORR) on transition metals and to eventually suggest a guideline for rational design of new catalysts for the ORR. A thermodynamic guideline for the design of bimetallic catalysts for the ORR is proposed.

Usage, Oxidation-reduction reaction, Oxidation-reduction reactions, Density functionals, Density functional theory, Gibbs' free energy

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Complexation of Cu(11) ions with the lowest generation poly(amido-amine)-OH dendrimers: A molecular simulation study

Article Abstract:

Classical molecular dynamics simulations and density functional theory calculations are performed to obtain insights about the attachment of the copper(II) ion to the lowest generation poly(amido-amine) dendrimer, GO-OH, in aqueous solutions. A discussion of currently available experimental results in Cu(II) complexation in larger generation dendrimers is provided.

Analysis, Molecular dynamics, Copper ions, Properties

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Complexation of the lowest generation poly(amidoamine)-NH2 dendrimers with metal ions, metal atoms, and Cu(II) hydrates: An ab initio study

Article Abstract:

A structural and thermodynamical characterization of complexation of poly(amidoamine) dendrimers with metal ions, metal atoms, and Cu(II) hydrates is carried out using ab initio techniques. Three binding sites are identified and the binding energies for attachment of naked Cu(II), Pt(II), Au(III), and Ag(I).

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Platinum, Gold, Silver, Copper, Hydrates, Structure

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