MCEC Jubileum Celebration – Abstracts |

Katarina Stanciakova – Utrecht University 

The role of computer simulations in the rational design of functional catalysts

Currently, we are facing enormous social and environmental challenges of which we ourselves are at least in part the cause. To tackle these challenges, we need to quickly and efficiently come up with sustainable solutions, that preserve our standard of life, while being not environmentally harmful. In that respect, the development of new materials and chemicals that are sustainable and fulfill the principles of green chemistry, in which circularity is a key-aspect, is of the highest importance. In this presentation, we aim to illustrate how the systematic computational research can contribute to the rational design and development of materials. As a showcase we will focus on zeolites that are one of the most versatile microporous materials in the field of inorganic chemistry. We will explain how namely Density Functional Theory can provide us fundamental insights into the chemistry of the catalyst degradation which eventually results into the development of new strategies how to improve the zeolite hydrothermal stability and its activity.

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