Ab initio simulation of interface reactions as a foundation of understanding polymorphism
Bremen Center for Computational Materials Science, Universität Bremen, Otto-Hahn-Allee, 28359 Bremen, Germany
2 The BACTER institute, University of Wisconsin-Madison, 433 Babcock Drive, Madison, WI, 53706, USA
Corresponding author: J.Knaup@bccms.uni-bremen.de
Chemical reactions at solid/liquid or solid/gas hybrid interfaces govern the morphogenesis of growing solid state phases. In order to understand the polymorphism of solids, the understanding of the mechanisms and kinetics of these reactions is of crucial importance, as is an insight into the morphology of said surfaces on an atomistic scale. Ab initio simulations are a valuable tool to obtain these data, especially in materials design, where many possible materials for an application may have to be examined. In such cases the fabrication of all these materials for examination and characterization can be extremely time consuming and expensive. We present methods to determine surface properties and reaction energetics from ab initio simulations and demonstrate their potential using three examples: reaction energetics for the adsorption of adhesive component molecules on alumina surfaces, the functionalization of a silica surface with a fluorocarbon layer and the investigation of the wetting behavior of the functionalized surface, and the calculation of reaction energetics for a proton transfer process in the bacterial reaction centre of photosynthesis, including quantum mechanical effects as well as solvent and continuum electrostatic influences from the surrounding medium.
© EDP Sciences, Springer-Verlag, 2007