April 20, 2008
Book Chapter

First-Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis

Abstract

Electrocatalysis is controlled by the interplay between the active catalytic sites and the influence of their complex environment at the electrified aqueous/metal interface. The most active electrocatalytic materials exquisitely integrate the atomic assembly of the active metal sites responsible for the elementary bond making and breaking steps, together with the carbon support to carry out efficient electron transer, and polymer electrolyte and water to facilitate proton transfer, thus establishing an optimal three-phase interface. Understanding the elementary catalytic processes along with the atomic scale features that control them, however, is obscured by the complexity of this three-phase interface and the dynamic changes that occur to it under operating conditions.

Revised: January 7, 2011 | Published: April 20, 2008

Citation

Janik M.J., S.A. Wasileski, C.D. Taylor, and M. Neurock. 2008. First-Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis. In Fuel Cell Catalysis: A Surface Science Approach, edited by MTM Koper. 93-128. Hoboken, New Jersey:John Wiley & Sons.