TY - JOUR
T1 - DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeolite
AU - Smykowski, D.
AU - Szyja, B.M.
AU - Szczygiel, J.
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
U2 - 10.1016/j.jmgm.2013.01.009
DO - 10.1016/j.jmgm.2013.01.009
M3 - Article
C2 - 23511930
SN - 1093-3263
VL - 41
SP - 89
EP - 96
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
ER -