The ICTAC-14 is part of a biannual series of conferences that focuses on Theoretical Aspects of Heterogeneous Catalysis. This conference is an important platform to discuss the state of the art and progress in the field of computational catalysis.
With the current advances in computational capabilities, it has now become possible to realistically model the relation between the structure/composition of the active site of the catalyst and catalytic performance. For this reason the use of computational techniques has become indispensable to study mechanistic aspects of heterogeneous catalysis. Computational studies have provided a large amount of new data which are of great interest to the science and use of molecular heterogeneous catalysis.
Based on the data obtained from quantum-chemical studies on reaction intermediates and corresponding transition states, the mechanism of several important heterogeneous reactions can be unraveled and related to the active state of the catalyst surface. New technological challenges as the need for renewable energy create many new opportunities for the investigation of novel catalytic systems.
Structure and particle size dependence , the effect of microporous structure and structural reorganization are important catalyst parameters that are becoming also accessible to computation . Multiscale approaches that enable to couple reaction kinetics with adsorption and diffusion have to be further developed.
Recently clear evidences are given that the dynamical changes in the catalyst surface or particle structural changes are important. Other physical effects such as the rate of energy transfer or the coupling between reaction kinetics, adsorption and diffusion need to be accounted for. Overall the catalytic behavior is very challenging and complex to model but on the other hand new theoretical techniques enable to account for each of these effects.
With the increasing predictability of catalytic simulations, theory becomes able to predict the most optimal catalyst for a certain catalytic process. Modeling can also assist in understanding the synthesis processes of the materials. It is evident that the field of computational modeling on heterogeneous catalysis is very complex and challenging. There are many opportunities for new method development, and their proper applications and such aspects will be highlighted during this symposium.
Ample opportunity will be provided to exchange ideas on above mentioned topics through a number of plenary, invited and contributed oral contributions. In addition two evening sessions are completely devoted to poster sessions, to stimulate discussions in an informal manner.