Quantum-chemistry of zeolite acidity

被引:78
作者
vanSanten, RA
机构
[1] Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MD Eindhoven
关键词
D O I
10.1016/S0920-5861(97)81505-0
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
A state of the art review of current status of computational chemistry in Bronsted acid zeolite catalysis is presented.
引用
收藏
页码:377 / 390
页数:14
相关论文
共 94 条
[51]   THEORETICAL DETERMINATION OF PROTON AFFINITY DIFFERENCES IN ZEOLITES [J].
KRAMER, GJ ;
VANSANTEN, RA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (07) :2887-2897
[52]   ZEOLITES VERSUS ALUMINOSILICATE CLUSTERS - THE VALIDITY OF A LOCAL DESCRIPTION [J].
KRAMER, GJ ;
DEMAN, AJM ;
VANSANTEN, RA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (17) :6435-6441
[53]   H-BONDING AND INTERACTION ENERGY OF ACETONITRILE NEUTRAL AND PYRIDINE ION-PAIR SURFACE COMPLEXES IN ZEOLITES OF VARIOUS ACIDITY - FTIR AND AB-INITIO STUDY [J].
KUBELKOVA, L ;
KOTRLA, J ;
FLORIAN, J .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (25) :10285-10293
[54]   ELECTRONIC-STRUCTURE CALCULATIONS OF AMMONIA ADSORPTION IN H-ZSM-5 ZEOLITES [J].
KYRLIDIS, A ;
COOK, SJ ;
CHAKRABORTY, AK ;
BELL, AT ;
THEODOROU, DN .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (05) :1505-1515
[55]  
LOHSE U, 1993, ELEMENTARY REACTION, P113
[56]  
MARTIN PV, 1993, J PHYS CHEM-US, V97, P13713
[57]   Computation of the infrared spectrum of an acidic zeolite proton interacting with acetonitrile [J].
Meijer, EL ;
vanSanten, RA ;
Jansen, APJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (22) :9282-9291
[58]   ADSORPTION COMPLEXES OF METHANOL ON ZEOLITE ZSM-5 [J].
MIRTH, G ;
LERCHER, JA ;
ANDERSON, MW ;
KLINOWSKI, J .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (17) :3039-3044
[59]  
MIRTH G, 1991, STUD SURF SCI CATAL, V61, P437
[60]  
*MOL SIM, 1995, DMOL US GUID VERS 3