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Electrolysis of Water in the Diffusion Layer: First-Principles Molecular Dynamics Simulation

✍ Scribed by M. Sc. Florian Hofbauer; Prof. Dr. Irmgard Frank

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
669 KB
Volume
18
Category
Article
ISSN
0947-6539

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✦ Synopsis

Abstract

With Car–Parrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions in pure water. Effects depending on a particular electrode surface or a particular electrolyte are ignored. Under anodic conditions, the reaction continues till molecular oxygen is formed, under cathodic conditions the formation of molecular hydrogen is observed. In addition the formation of hydrogen peroxide is observed as an intermediate of the anodic reaction. The simulations demonstrate that the electrochemistry of oxygen formation without direct electrode contact can be explained by radical reactions in a solvent. These reactions may involve the intermediate formation of ions. The hydrogen formation is governed by rapid proton transfers between water molecules.

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