New grant underway:

New three-year GACR grant beginning: “Stability of Metal Particles Encapsulated in Zeolites: Multiscale Modelling and Experimental Benchmarking.”

Abstract:

Sub-nanometre noble metal particles are highly efficient catalysts for a range of industrially important reactions. Such systems have enormous potential, but are limited by their inherent instability with respect to sintering. A popular method to reduce sintering while retaining accessibility is encapsulation into a zeolite matrix. However, the mechanism of sintering inside zeolites is poorly understood, and the redispersal mechanism under pressure of gases, which is crucial for catalyst recycling, is also lacking.

In this project we aim to develop a realistic and predictive model of particle migration, growth and redispersal for zeolite-encapsulated noble metal elements. This will be achieved by a combination of state-of-the-art computational methods (density functional global optimization, ab-initio molecular dynamics and microkinetic modelling), and experimental synthesis and characterisation (HRTEM) of encapsulated metal particles.

Looking forward to getting started, and teaming up with our experimental collaborators!