CO2 在沸石负载的 Ir4 团簇上吸附的 GCMC 模拟。
GCMC simulations of CO2 adsorption on zeolite-supported Ir4 clusters.
机构信息
Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, Wrocław 50-344, Poland.
Institute of Solid State Theory, Westfälische Wilhelms-Universität Münster, Wilhelm Klemm Str. 10, Münster 48148, Germany.
出版信息
J Mol Graph Model. 2014 May;50:35-43. doi: 10.1016/j.jmgm.2014.01.003. Epub 2014 Feb 9.
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.
我们研究了二氧化碳分子在丝光沸石孔道内的吸附，并评估了铱 4 簇对吸附强度的影响。我们扩展了用于沸石中二氧化碳吸附的力场，增加了 CO2/Ir4 相互作用的参数，参考了密度泛函理论 (DFT) 能量。我们发现，尽管铱 4 簇占据了部分孔体积，但吸附强度仍大于空丝光沸石。紧邻簇的吸附位置非常特殊，由于沸石和铱簇的相互作用都起着重要作用，因此相互作用更强烈。
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