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

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

doi:10.1016/j.jmgm.2013.01.009

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

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

Research output: Contribution to journal › Article › Academic › peer-review

31 Citations (Scopus)

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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. (C) 2013 Elsevier Inc. All rights reserved.

Original language	English
Pages (from-to)	89-96
Journal	Journal of Molecular Graphics and Modelling
Volume	41
DOIs	https://doi.org/10.1016/j.jmgm.2013.01.009
Publication status	Published - 2013

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

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. (C) 2013 Elsevier Inc. All rights reserved.",

author = "D. Smykowski and B.M. Szyja and J. Szczygiel",

year = "2013",

doi = "10.1016/j.jmgm.2013.01.009",

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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 -

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

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