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Density functional theory calculations have been carried out to determine the thermodynamic stability of various Ga species in gallium-exchanged ZSM-5, the thermodynamics of H2 adsorption, and the most favorable pathway for H2/D2 exchange. The portion of the zeolite associated with Ga was represented by a cluster containing 7, 21, or 33 atoms. The B3LYP hybrid method was used to account for the effects...
Density functional theory calculations have been carried out to establish the influence of mono- and polyvalent cations on the Brønsted acidity of H-ZSM-5. The zeolite was modeled as a cluster containing 41-45 atoms, in the center of which is an Al(1)(OH)SiOAl(2)(OM)unit, where M+ = H+, Li+, Na+, K+, Ca(OH)+, AlO+, Al(OH)+2. The local geometry of the Brønsted acid site is affected by the nature of...
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