DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeolite

D. Smykowski, B.M. Szyja, J. Szczygiel

Research output: Contribution to journalArticleAcademicpeer-review

22 Citations (Scopus)


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. (C) 2013 Elsevier Inc. All rights reserved.
Original languageEnglish
Pages (from-to)89-96
JournalJournal of Molecular Graphics and Modelling
Publication statusPublished - 2013


Dive into the research topics of 'DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeolite'. Together they form a unique fingerprint.

Cite this