Theoretical calculation of activation energies for Pt + H(Super +)(aq) + e(Super -)(U) left and right arrow Pt-H: Activation energy-based symmetry factors in the marcus normal and inverted regions

Article Abstract:

The electrode-potential-dependent activation energies are calculated using the interface model for the reduction of the hydronium ion to form the Pt-H bond and for the reverse oxidation reaction over the -0.3 to 3.0 V range. The cathodic and anodic symmetry factors are determined from the slopes of the activation energy curves, which are used as models for the corresponding activation free energy curves.

Hydrogen

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Microkinetic modeling for water-promoted CO oxidation, water-gas shift, and preferential oxidation of CO on Pt

Article Abstract:

A comprehensive surface reaction mechanism on Pt that is capable of describing CO oxidation, H2 oxidation, water-gas shift, preferential oxidation of CO and the promoting role of H2O on CO oxidation is presented. The findings indicate that the facilitation of the disproportionate of H2O*, H2O8 + O* --> 2OH is a possible mechanism for low-temperature CO oxidation through the direct path.

Carbon Monoxide, Methods, Oxidation-reduction reaction, Oxidation-reduction reactions

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Co9S8 as a catalyst for electroreduction of O2: Quantum chemistry predictions

Article Abstract:

Reversible potentials for the reaction steps involving electron and proton transfer are determined by using the energies in a linear Gibbs free energy relationship. On the basis of these results, it is found that the partially OH-covered (202) surface is active toward O2 reduction and should have over potential behavior similar to that of observed for platinum electrodes.

Science & research, Oxygen, Research, Quantum chemistry, Gibbs' free energy

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