Theoretical insights into Zeolite-encapsulated Sub-nanometer metals
by , Dianwei Hou
Dianwei Hou (4th year PhD student)
Precious metals are widely used in the chemical industry. Due to limited reserves and high prices, it is necessary to make effective use of every atom. Nowadays, it is possible to produce single atom noble metal catalysts, despite their low resistance against sintering. However, the mechanisms by which atoms are stabilized to prevent migration and growth are not clear.
We study the stability and migration properties of noble metal atoms and small clusters confined within zeolites via global structure optimization, molecular dynamics, and kinetic Monto Carlo simulations. We identify the effects of adsorbates, temperature, framework heteroatoms, and metal type.
link to zoom meeting https://cuni-cz.zoom.us/j/96854165919 (note: the link will be valid for all upcoming seminars this academic year)
