| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 443674 | Journal of Molecular Graphics and Modelling | 2013 | 8 Pages |
This study is the analysis of the adsorption process of the CO2 molecule on the cationic sites of the DOH zeolite. Based on the DFT method, we have been able to identify several adsorption sites containing extra-framework cations and evaluate the value of the adsorption energy with respect to the distance from the adsorption site. The zinc cation has been found to cause the strongest interaction with the CO2 molecule. Subsequently, the adsorption process has been investigated by means of the Molecular Dynamics simulations. The results of the MD simulations are consistent with the geometry optimizations, and confirm the activation of CO2 molecule adsorbed in the Zn site.
Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (342 K)Download as PowerPoint slideHighlights► We model the adsorption of CO2 on a DOH zeolite doped with bivalent cations in multiple adsorption sites. ► Adsorption energy depends on the type of and the distance from the cation. ► MD simulations show strong interaction of CO2 with Zn cation and only slightly weaker with Cu, causing the activation of CO2.
