Ab Initio Electrochemistry
CECAM-HQ-EPFL, Lausanne, Switzerland
Electrochemistry is about chemical reactions generating electricity and electricity controlling chemical reactions. Simulating this process at an atomistic quantum mechanical level has been one of the grand challenges in computational science, on par with the challenge of the study of the complex molecular systems of biology. For various reasons computational electrochemistry has been somewhat in the shadow of the great advances in the simulation of biological systems (as is reflected, for example, in the program of past Cecam workshops). However, we feel that this is about to change. Recent progress in density functional based electronic structure calculation methods, helped by further increase in computational power, has brought the subject within reach. Of course, also the recent interest in electrochemistry in the context of the energy problem has given the subject a new urgency attracting people and even funding. Considering the number of problems that remain to be solved, some of them involving rather fundamental questions in physical chemistry, novelty is almost a requirement.
The state of he art is represented by various extensions of the methods for treating metal and metal oxide interfaces with the gas-phase to interfaces with electrolytes. The crucial difference with a gasphase interface is that metal surfaces in contact with an electrolyte can carry a net charge which is compensated by ions in solution of opposite charge (electrical double layer). The key question that the methods that have been developed are trying to solve, is how to model such a double layer and how to compute the electrode potential while keeping sufficient (in practice nearly full) atomic detail for the study of electrocatalytic processes (electrode reactions) at a level comparable to the studies of heterogeneous catalysis in the gas-phase by the computational surface science community. A more detailed description of context and objectives of the workshop can be found in the attached file (see under files)
Marc Koper (Leiden Institute of Chemistry, Leiden University) - Organiser
Michiel Sprik (University of Cambridge) - Organiser