With the TIME project, Veronique Van Speybroeck has the ambition to fully unlock the time dimension as a powerful design parameter for next-generation nanoporous materials important for catalysis, separation and sensing. Showcase applications include catalysts that convert CO₂ into valuable chemicals, or materials capable of performing highly selective and energy-efficient separations.
When a feed of molecules is sent over a nanoporous solid, they undergo a fascinating journey characterized by various events like adsorption, diffusion, reaction. Eventually after having spent some time in the material, they escape from the lattice either in transformed or changed form. All the sketched events, are characterized by vastly different length and time scales varying from the picosecond to the second/hours and the nano- to the micrometre. Length and time phenomena are deeply intertwined, any change made on the nanometre scale impacts the further time behaviour of the molecules.
Today we lack knowledge on all time aspects of such a molecular trajectory. Hence we can not use time as a control parameter to steer the functionality of nanoporous materials.
The TIME project proposes a paradigm shift and aims to fully grasp the time dimension of a molecular trajectory from the nano- to the crystal particle level. The ambition is to obtain kinetics and time information for all events from the nano- to the mesoscale with quantum accuracy and set up overall reaction/diffusion models for the crystal particle. Fundamentally new methods will be developed coupling machine learning potentials, reaction path discovery and advanced kinetic models.
The dream is to follow in time what happens with a feed of molecules during a real catalytic or separation experiment. We want to obtain full control of time, predict how long molecules reside in the material and discover how the catalyst evolves in time. This will lead to new intriguing design principles, where we can selectively capture molecules or amplify catalytic conversion in certain time windows. Eventually we aim to fully control the activity, lifetime and evolution of a catalyst in space and time.
