Fuel-Cell Chemistry Overview

The objective of Materials Chemistry is to provide an overview of the various types of materials, with a focus on synthetic methodologies and relationships between the structure of a material and its overall properties. Each chapter will feature a section entitled Important Materials Applications that will describe an interesting current/future application related to a particular class of material. Topics for these sections include fuel cells, depleted uranium, solar cells, self-healing plastics, and molecular machines e.g., artificial muscles). 

The next section gives a brief overview of the main computational techniques currently applied to catalytic problems. These techniques include ab initio electronic structure calculations, (ab initio) molecular dynamics, and Monte Carlo methods. The next three sections are devoted to particular applications of these techniques to catalytic and electrocatalytic issues. We focus on the interaction of CO and hydrogen with metal and alloy surfaces, both from quantum-chemical and statistical-mechanical points of view, as these processes play an important role in fuel-cell catalysis. We also demonstrate the role of the solvent in electrocatalytic bondbreaking reactions, using molecular dynamics simulations as well as extensive electronic structure and ab initio molecular dynamics calculations. Monte Carlo simulations illustrate the importance of lateral interactions, mixing, and surface diffusion in obtaining a correct kinetic description of catalytic processes. Finally, we summarize the main conclusions and give an outlook of the role of computational chemistry in catalysis and electrocatalysis. 

Farooque, M. Maru, H.C. Carbonate Fuel Cells Overview. Preprints of Symposia, American Chemical Society, Division of Fuel Chemistry, 2000 Vol. 46 (2), 440-442. 

In the 25 years that have passed since 1972 the field of defect chemistry in oxides has grown and developed in many ways. New and improved measurement techniques, new synthesis techniques, as well as skilled and devoted investigators have produced better data for many oxides, partly encouraged by industrial developments in the use of solid electrolytes (solid oxide fuel cells, gas separation membranes, ceramic electrodes, catalysts, etc). Computer modelling enables detailed analysis of defect chemistry and transport processes, and helps us interpret experimental data. Although the increasing accuracy and complexity is welcome and unavoidable, the sound overview and ability to analyse a situation may be obscured or lost. The newcomer may find the field difficult to enter. 

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