Evidence of a framework induced cation redistribution upon water adsorption in cobalt exchanged X faujasite zeolite: A joint experimental and simulation study

We report a joint XRD experiment and Monte Carlo simulation study on partially exchanged faujasite Na,Co–X. It reveals the impact of both framework relaxation and water uptake on cation location and redistribution in cobalt exchanged faujasite zeolite. The combination of molecular simulation in rigid frameworks and experimental measurements allows determining cation locations in partially exchanged zeolites, especially in the difficult case of hydrated sample. It also provides some insight into the ion-exchange mechanisms.

Graphical abstractA joint XRD experiment and Monte Carlo simulation study reveals the impact of both framework relaxation and water uptake on cation location and redistribution in cobalt exchanged faujasite zeolite Na,Co-X.Figure optionsDownload full-size imageDownload as PowerPoint slideResearch highlights► Full characterisation of partially exchange faujasite Na,Co–X. ► Joint XRD experiment and Monte Carlo simulation study. ► Impact of both framework relaxation and water uptake on cation location and redistribution.