Characterization of active sites and catalysis in MOFs using first principle methods

Metal Organic Frameworks (MOFs) are extremely versatile materials which are characterized by high porosity and surface area and are constructed by assembling molecular building blocks. In principle a huge number of structures may be fabricated using various building units. This structural diversity makes them particularly appealing for applications in various fields such as catalysis, storage, sensors… Particularly for catalysis, MOFs could be engineered to maximize the catalytic effect for a given reaction. Catalytic processes are currently crucial in any industrial application where chemical conversions are involved. The search of an optimal catalyst is at the heart of any chemical process. Given the extremely high number of possible structures and other complexities such as the presence of defects, molecularly tuning the catalyst is an ambitious challenge. However, understanding how these materials behave at the nanoscale and knowledge on the active site is of utmost importance to predict their behavior. Unfortunately it is impossible to isolate the defects from the rest, as what is obtained with experimental measures is an average of the whole system. Reaction mechanisms are too fast and too small to be observed directly, therefore making models is crucial for a complementary understanding and rationalization of what is observed experimentally.

In the past years computational power has grown exponentially, providing new opportunities to explore and understand chemical systems. Computational techniques allow the study of MOFs at the nanoscale, in order to understand and support experimental data, and make previsions. In this project, different advanced modeling techniques such as static period calculations and ab initio molecular dynamics simulations are used to study the adsorption phenomena and catalytic reactions on MOF materials, specifically on the defect sites. This will help to understand the active sites of MOFs at a molecular level, helping to gain insights into the behavior of these systems and helping to engineer materials for future technological applications.