These researchers are interested in better understanding the role of cations in the adsorption and diffusion of light gases within zeolites. Most zeolites studied both experimentally and computationally contain cations. These cations some time block diffusion for all adsorbents, other times they seem to facilitate selective adsorption. This project uses ab initio molecular dynamics to ellucidate their role.
Cation Motion Within Substituted Zeolites