GCMC simulations of CO2 adsorption on zeolite-supported Ir4 clusters

Daniel Smykowski; Bartłomiej Szyja; Jerzy Szczygieł

doi:10.1016/j.jmgm.2014.01.003

GCMC simulations of CO2 adsorption on zeolite-supported Ir4 clusters

J Mol Graph Model. 2014 May:50:35-43. doi: 10.1016/j.jmgm.2014.01.003. Epub 2014 Feb 9.

Authors

Daniel Smykowski¹, Bartłomiej Szyja², Jerzy Szczygieł¹

Affiliations

¹ Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, Wrocław 50-344, Poland.
² Institute of Solid State Theory, Westfälische Wilhelms-Universität Münster, Wilhelm Klemm Str. 10, Münster 48148, Germany.

PMID: 24705259
DOI: 10.1016/j.jmgm.2014.01.003

Abstract

We have studied the adsorption of CO2 molecules inside the pores of faujasite zeolite and evaluated the influence of the Ir4 clusters on the intensity of the adsorption. The force field designed for CO2 adsorption in zeolites has been extended with the parameters for the CO2/Ir4 interactions, taking the Density Functional Theory (DFT) energies as a reference. We have found that despite the fraction of the pore volume that is occupied by the Ir4 cluster, the adsorption is more intense than that of empty faujasite. The adsorption sites next to the cluster are very characteristic, and the interactions are more intensive due to the interactions of zeolite and the Ir cluster both playing an important role.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adsorption
Carbon Dioxide / chemistry*
Iridium / chemistry*
Surface Properties
Zeolites / chemistry*

Substances

faujasite
Zeolites
Carbon Dioxide
Iridium