Flego C, Kiricsi I, Perego C, et al.Adsorption of propene, benzene, their mixtures and cumene on H-beta zeolites studied by IR and UV-VIS spectroscopy[J].Stud.Surf.Sci.Catal., 1995, 94:405-412.
Wojciechowski B W.The reaction mechanism of catalytic cracking:Quantifying activity, selectivity, and catalyst decay[J].Catal.Rev.Sci.Eng., 1998, 40(3):209-328.
[11]
Venuto P, Landis P.Organic reactions catalyzed by crystalline aluminosilicates II.Alkylation reactions:Mechanistic and aging considerations[J].J.Catal., 1966, 5(3):484-493.
[12]
You Hongjun, Long Wenyu, Pan Yi.The mechanism and kinetics for the alkylation of benzene with ethylene[J].Pet.Sci.Technol., 2006, 24(9):1079-1088.
[13]
Vos Ann M, Robert A, Schoonheydt, et al.Reactivity descriptors and rate constants for acid zeolite catalyzed ethylation and isopropylation of benzene[J].J.Phys.Chem.B, 2003, 107(9):2001-2008.
[14]
Arstad Bj？rnar, Kolboe Stein, Swang Ole.Theoretical investigation of arene alkylation by ethene and propene over acidic zeolites[J].J.Phys.Chem.B, 2004, 108(7):2300-2308
Namuangruk Supawadee, Pantu Piboon, Limtrakul Jumras.Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method[J].J.Catal., 2004, 225(2):523-530.
[17]
Niels Hansen, Till Brüggemann, Alexis T Bell, et al.Theoretical investigation of benzene alkylation with ethene over H-ZSM-5[J].J.Phy.Chem.C, 2008, 112(39):15402-15411.
[18]
Boronat M, Zircovich-Wilson C M, Pedro Viruela, et al.Influence of the local geometry of zeolite active sites and olefin size on the stability of alkoxide intermediates[J].J.Phys.Chem.B, 2001, 105(45):11169-11177.
[19]
Rozanska X, Demuth Th, Hutschka F, et al.A periodic structure density functional theory study of propylene chemisorption in acidic chabazite:Effect of zeolite structure relaxation[J].J.Phys.Chem.B, 2002, 106(12):3248-3254.
[20]
Zhang Zhou, Liu Hui, Zhu Jiqin, et al.Molecular simulations of asoption and diffusion behaviors of benzene molecules in NaY zeolite[J].Chinese J.Chem.Eng., 2009, 17(4):618-624.
莫亦荣, Cristobal A, 高加力.量子化学和分子力学组合方法及其应用[J].化学学报, 2000, 58(12):1504-1510.
[23]
Warshel A, Levitt M.Theoretical studies of enzymic reactions:Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme[M].J.Mol.Biol., 1976, 103(3):227-249.
