Description
The aim of this project is to compute accurate spectroscopic properties of zeolite-based materials using advanced molecular simulation tools. We focus on metal-exchanged zeolites, in particular a Molybdenum-exchanged zeolite material exhibiting the CHA topology (Mo-SSZ-13). These zeolite materials are nanoporous structures consisting of channels and cages and their particular structure and composition allows chemical reactions to take place. The addition of a cation needs special attention and various charge and spin states need to be examined. Vibrational - and to a smaller extend optical - properties will mainly be derived from time-dependent trajectories obtained via molecular dynamics (MD). The trajectories can be Fourier-transformed to power spectra exhibiting peaks at the active vibrational motions.
