| [1] 程国香.固体酸烷基化工艺发展现状[J].石化技术, 1998, 5(3):182-187.[2] Berna T.Alkylation of aromatic hydrocarbons.US, 5l57158[P].1992.[3] Subawalla H, Fair J R.Design guidelines for solid-catalyzed reactive distillation systems[J].Ind.Eng.Chem.Res., 1999, 38(10):3696-3709.[4] 刘庆辉, 詹宏昌, 汤敏擘.固体酸催化剂的分类以及研究近况[J].广州化工, 2008, 36(2):14-17.[5] 赵亮, 高金森, 徐春明.分子计算理论方法及在化工计算中的应用[J].计算机与应用化学, 2004, 21(5):764-772.[6] 杨振, 徐志军, 杨晓宁.基于密度泛函理论研究二元排斥Yukawa流体的表面结构性质[J].物理化学学报, 2006, 22(12):1460-1465.[7] 陈念陔, 高坡, 乐征宇.量子化学理论基础[M].哈尔滨:哈尔滨工业大学出版社, 2002.[8] 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.[9] 潘纲, 刘媛媛.MEA-Langmuir-Hinshelwood光催化降解动力学方程[J].环境化学, 2006, 25(1):1-4.[10] 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 Bjørnar, 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[15] 张达, 孙晓岩, 项曙光.DFT方法研究酸性沸石上苯与乙烯烷基化反应的机理[J].化学研究, 2013, 24(2):189-194.[16] 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.[21] 聂小娃, 刘新, 宋春山, 等.H-ZSM-5分子筛上苯与乙醇和乙烯烷基化反应的理论研究[J].催化学报, 2009, 30(5):453-455.[22] 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. |
