MedeA-PredibondTM
Scope
The relationships between chemical
composition, structure and activity are central to the development
of catalysts.
In lab reality, complex phenomena link preparation
methods, chemical composition and surface conditions with catalytic
performance. Thus, novel research approaches are needed in the
design of heterogeneous catalysts, which are conceptually different
from those successfully pursued in drug discovery.
In collaboration with the Institut
Français du Pétrole, MD has developed the computational
screening procedure, MedeA-PrediBondTM, enabling the
prediction of correlations between chemical composition
and activity in the form
of “volcano curves”.
An essential part of
PrediBondTM
is the combination of experimental
crystallographic information and first principles
computations using MedeA-VASP.
Application Example
An example is given by
hydrodesulfurization (HDS) catalysts. By using the PrediBondTM
approach, a remarkable correlation is established between the
catalytic activity and the computed metal-sulfur bond strength.
|
 |
Correlation between experimental catalytic activity of
hydrodesulfurization (HDS) and computed
bond strength (courtesy of H. Toulhoat, Institut Français
du Pétrole) |
|
