Abstracts

Chemicals, plastics and rubber industries

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Calculating reversible potentials for Pt-H and Pt-OH bonds formation in basic solutions

Article Abstract:

A study on the two redox reactions on platinum electrodes in base is carried out by using two methods to explore the formation of underpotential deposited hydrogen forming a Pt-H bond and the electro-oxidation of water. The local reaction center double layer models are developed and demonstrated for reactions in base by calculating reversible potentials for onset upd H and OH-(ads) formations.

Science & research, Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Platinum, Research, Electric properties, Electrodes, Dipole moments

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Calculating reversible potentials for elementary reactions in acid and base from model reaction energies

Article Abstract:

The five reduction reactions are reexamined using the B3LYP hybrid density functional theory. The results using a 6-31G basis in the B3LYP hybrid density functional theory are shown to be comparable to ab initio MP2 results obtained previously for acid solution with c=0.49 for the former and 0.50 for the later.

Density functionals, Density functional theory

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The reversible hydrogen electrode: potential-dependent activation energies over platinum from quantum theory

Article Abstract:

The calculation of potential-dependent activation energies using a local reaction center model is presented. This reaction center model includes the hydrogen reduction-oxidation reaction over platinum by the Volmer-Heyrovsky mechanism.

Crystals, Crystal structure, Chemical reactions

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