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- W2076547549 abstract "The applicability and reliability of the two-layer ONIOM2 (Our-own-N-layered Integrated molecular Orbital+molecular Mechanics) approaches have been carried out on different aluminosilicate clusters representing H-ZSM-5 zeolitic catalysts containing up to 46 tetrahedrally coordinated tetravalent atoms and their interaction with ethylene. When carefully calibrated, by using the experimental observation, the ONIOM2(B3LYP/6-311++G(d,p):HF/3-21G) scheme, in which an inner part of the system containing the active site is treated at the B3LYP/6-311++G(d,p) level, and the rest—using the HF/3-21G—has been found to provide reliable information for calculating the effects of the extended zeolite framework on the structural and energetic properties of the C2H4/H-ZSM-5 system. The predicted adsorption energy for this ONIOM2 scheme is −9.14 kcal/mol, which corresponds well with the experimental estimate of −9 kcal/mol." @default.
- W2076547549 created "2016-06-24" @default.
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- W2076547549 date "2003-06-01" @default.
- W2076547549 modified "2023-10-11" @default.
- W2076547549 title "The influence of the framework on adsorption properties of ethylene/H-ZSM-5 system: an ONIOM study" @default.
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- W2076547549 doi "https://doi.org/10.1016/s0022-2860(03)00154-6" @default.
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