Molecular Dynamics Simulations of Transition Metal Oxide–Water Interfaces

Prof. Dr. Eckhard Spohr

The aim of project A6 is to contribute theoretically to establishing correlations between real structural features of pristine and defective CoFe2O4 and Co3O4 surfaces in operando conditions and their catalytic activity by computer simulation studies of realistic interfaces between water and aqueous solutions and these surfaces. Specific structural features will be embedded into the models to understand the principles of the interplay between oxide surface (and bulk) structure, its solvation and the catalytic performance in ethanol oxidation. Electron and proton transfer will be addressed by employing ab initio molecular dynamics (AIMD) simulations.

Scientific staff

Name Phone E-Mail
Dr. Stéphane Kenmoe +49 201 18 32497