Towards Operando Modelling in Zeolites:
Solvation, Encapsulation, Diffusion

Christopher James Heard

Charles University Prague, Czechia
Department of Physical and Macromolecular Chemistry

Tuesday, 14th June 2022,16:00 s.t.

The talk will be given in a hybrid mode.

You can either attend in physical presence:
TU Wien, Institute of Applied Physics,
Wiedner Hauptstraße 8-10, 1040 Vienna
Yellow Tower “B”, Seminar Room DB 05 B (5th floor)

Or you can join via Zoom:

Towards Operando Modelling in Zeolites: Solvation, Encapsulation, Diffusion

Zeolites represent an important class of environmentally friendly and commercially available solid catalysts and are produced at the Mega-tonne scale. Optimal utilization requires an atomistic understanding of framework structure, as well as both reactive and non-reactive processes occurring within the micropore. However, intercage diffusion, cluster agglomeration and redispersion are complex processes which generally occur on timescales too long for traditional computational modelling methods. We tackle this problem via the development of flexible, reactive neural network potentials with density functional theory accuracy, which dramatically extend sampling quality, and allow for investigations of complex, reactive environments in zeolites.
In this talk, I will discuss recent developments from our group towards operando modelling of zeolites, including the training of multi-elemental, reactive machine learning potentials, and their applications in:

  • In silico screening of siliceous frameworks
  • Incorporation, diffusion and reactions of water within micropores
  • Stabilization and migration of zeolite-encapsulated sub-nanoscale Pt clusters

Bio of Christopher James Heard

Christopher James Heard completed his B.A. and M.Sci. (2010) at the University of Cambridge, followed by PhD studies under Prof. Roy Johnston at the University of Birmingham (2014). There he developed and employed computational global optimisation tools for the determination of structures and electronic properties of free and oxide-supported metal clusters.

This was followed up with a postdoctoral position at Chalmers University in Sweden, which involved the modelling of heterogeneous catalysis at metal and metal oxide interfaces, with atomistic ab- initio and microkinetic modelling techniques.

As part of the CUCAM project at Charles University in Prague, his current research interests involve the stability and reactivity of zeolitic and layered oxide materials with ab-initio thermodynamic methods under realistic conditions, and the investigation of metal cluster encapsulation within nanoporous materials.