Related Experiment Video
Updated: May 13, 2026

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
Published on: February 1, 2020
DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeolite
Daniel Smykowski1, Bartłomiej Szyja, Jerzy Szczygieł
1Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, 50-344 Wrocław, Poland. daniel.smykowski@pwr.wroc.pl
Abstract:
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.
More Related Videos
09:46Adsorption Device Based on a Langatate Crystal Microbalance for High Temperature High Pressure Gas Adsorption in Zeolite H-ZSM-5
Published on: August 25, 2016
11:14Two-way Valorization of Blast Furnace Slag: Synthesis of Precipitated Calcium Carbonate and Zeolitic Heavy Metal Adsorbent
Published on: February 21, 2017
Related Concept Videos
Adsorption Isotherms I
Adsorption of Gases on Solids
Adsorption Isotherms II