NON-EMPIRICAL QUANTUM-CHEMICAL CALCULATIONS ON ZSM-5 ZEOLITES .1. BRONSTED ACID SITES

被引:28
作者
VETRIVEL, R [1 ]
CATLOW, CRA [1 ]
COLBOURN, EA [1 ]
机构
[1] ICI, CHEM & POLYMERS GRP, RES DEPT, RUNCORN WA7 4QE, CHESHIRE, ENGLAND
关键词
CATALYSTS; -; Analysis;
D O I
10.1098/rspa.1988.0052
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
This paper describes the study of the OH-group in ZSM-5 zeolite. The importance of zeolite ZSM-5 and the advantages in studying the OH groups by computer simulation techniques are highlighted. The methodology followed in the present study, which is a combination of classical and quantum-chemical calculations, is briefly described. The basis set SV3-21G has been chosen following trial calculations performed wih different standard sets of basis functions. Results of geometrical optimizations carried out to determine the position of hydrogen in the ZSM-5 lattice are reported.
引用
收藏
页码:81 / 94
页数:14
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