Theoretical study of modes of adsorption of water dimer in H-ZSM-5 and H-Faujasite zeolites

Article Abstract:

Modes of adsorption of water dimer on H-ZSM-5 and H-Faujasite (H-FAU) zeolites are investigated by a quantum embedded cluster, approach, using the hybrid B3LYP density functional theory. The results indicate that there are two possible adsorption pathways, namely the stepwise process where only one water binds strongly to the (-O)(sub 3)-Al-O(H) tetrahedral unit while the other weakly binds to the zeolite framework.

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Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study

Article Abstract:

The ab initio embedded cluster methodology at the B3LYP level of theory is applied for systematically studying the adsorption of NO and CO in Cu-ZSM-5. It was found that the effects of the cluster size and Madelung potential were small for the adsorption energies of CO and NO.

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Ab initio study of water adsorption on alpha-AI2O3 (0001) crystal surface

Article Abstract:

Ab Initio embedded cluster calculations to study water adsorption on AI-terminated (0001) alpha-AI2O3 surface is performed. Insight into the scrambling of water and crystal oxygen atoms during water desorption in isotopic exchange experiments are provided.

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