Dynamical first principle modelling of zeolite dealumination in H-SSZ-13

When zeolite catalysts are subjected to steam at high temperatures, a permanent loss of activity happens, because of the loss of aluminum from the framework. This dealumination is a complex process involving the hydrolysis of four Al−O bonds. This work addresses the dealumination from a theoretical point of view, modeling the kinetics in zeolite H-SSZ-13 with advanced molecular dynamics techniques. The envisaged detailed molecular-level understanding should also allow to extend to other zeolites. This insight will play a key role when designing catalysts, minimizing permanent loss of activity.