Delft molecular mechanics minimization has been performed for the study on the structures of monoclinic MFI and H[Al]ZSM 5. The results were compared with those from quantum chemistry and other force field calculation...Delft molecular mechanics minimization has been performed for the study on the structures of monoclinic MFI and H[Al]ZSM 5. The results were compared with those from quantum chemistry and other force field calculations. For the minimization of H[Al]ZSM 5, significant geometric rearrangements have been investigated in the local environments of Brnsted acidic sites, which resulted from the isomorphous substitution of Al for Si atoms in MFI framework.展开更多
文摘Delft molecular mechanics minimization has been performed for the study on the structures of monoclinic MFI and H[Al]ZSM 5. The results were compared with those from quantum chemistry and other force field calculations. For the minimization of H[Al]ZSM 5, significant geometric rearrangements have been investigated in the local environments of Brnsted acidic sites, which resulted from the isomorphous substitution of Al for Si atoms in MFI framework.
