Molecular modeling for separation of xenon

This dissertation presents a theoretical study on interactions between xenon and transition metals. The focus is on isolated silver and silver clusters doped in chabazite. The ab initio embedded cluster model and ab initio periodic calculation were applied for calculations involved the chabazite surface. In the study of xenon binding to small silver clusters on chabazite surface (Chapter 2), the results show that charged clusters have enhanced affinity for xenon. When reduced to neutral, these silver clusters show no xenon affinity. Furthermore, increasing the size of the clusters weakens the xenon adsorption because of the delocalization of the positive charge. In Chapter 3, a comprehensive ab initio study on interactions between the transition metal cations of group 10, 11, and 12 and xenon was conducted. The interaction trends of xenon - transition metal cations of group 12 < group 11 < group 10 and row 5 < row 4 < row 6 were found. Pt+ is found to interact with xenon stronger than Au+ and is the strongest ligand to Xe ever reported. The nature of the interaction is explained by a ? donation from xenon to the cations. In Chapter 4, the diffusion of xenon inside chabazite structure was studied by the use of the variational canonical transition state theory and the hopping model.