Origin of the overpotential for oxygen reduction at a fuel-cell cathode

Article Abstract:

A method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations is presented. The method is used in combination with detailed density functional calculations to develop a detailed description of the free-energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias.

Spectra, Oxidation-reduction reaction, Oxidation-reduction reactions, Chemical properties, Cathodes

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Stabilization and destabilization of the C(super sigma) - H...=C hydrogen bonds involving proline residues in helices

Article Abstract:

The factors leading to the stabilization and destabilization of the C(super sigma) - H...=C hydrogen bonds are determined using ab initio and density functional methods at HF/6-31G*, B3LYP/6-31+G**, B3LYP/6-311+G**, and MP2/6-31+G** levels. The calculations are performed for 16 helical models with their structures generated from the X-ray structures of proteins.

Hydrogen bonding, Hydrogen bonds, Structure

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Bacteriochlorophyll in electric field

Article Abstract:

Time density functional theory (TDDFT) and a multilevel perturbation model are used to study the transition energies, polarizability, and dipole moments of a bacteriochlorophyll in an electric field. It is deduced that to reach agreement it is not enough to use the Q and Soret bands of the bacteriochlorophyll but additional energy levels need to be introduced.

United States, Electric fields, Perturbation (Astronomy), Perturbations (Astrophysics)

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