Course objectives:
The course objective is to provide an overview of different strategies for the optimization of a catalytic process,
covering from the molecular level to the reactor as a multi-scale approach. Students will discover that chemical
optimization is not related only to a reactivity issue at the molecular level, but also to several others factors
(competition between reaction and mass transfer diffusion, impact of reactor configuration, thermodynamics … ). Some
methodological tools coming from quantum chemistry, physical chemistry, and chemical engineering will be presented
and used by the students. At the end, we will see how this multi-scale approach is used to optimize selectivity and
productivity of a catalytic process, and finally the concept of process intensification.
For the molecular scale, the aim is to present a modern quantum interpretation of chemical reactivity and selectivity.
The introduced concepts are easily understandable for chemists and only necessitate a basic knowledge of quantum
chemistry. This part will include:
1) Framework of Density Functional Theory and basis of Conceptual DFT
2) Global Descriptors for Chemical Reactivity
3) Local Descriptors for Chemical Selectivity
Concerning the macro scale, we will first present how to represent the kinetic of chemical reaction without and with a
catalyst. Different methodology to estimate the kinetic parameters will be proposed including theory kinetic of gases,
thermodynamic and related to the first part of the course, ab-initio computation. Concepts of active sites in
heterogeneous catalyst will allows to better understand the relation observed between catalyst structure and reactivity.
In a second step, some elementary basis will be given on chemical reactors (continuous plug flow or agitated reactor,
batch vs continuous reactor) easily understandable for chemists and their impacts on the products yield or the reactor
volume required to attain a given conversion. The concept of apparent rate will be provided and let us introduced the
influence that can have some physical phenomena like mass transfer on the chemical process performances.
Students will be able to perform simple calculations in order to scale simply an operational unit.
