A COMPUTER-SIMULATION OF THE STRUCTURE OF ZSM-18

被引：21

作者：

GALE, JD ^{[1
]}

CHEETHAM, AK ^{[1
]}

机构：

[1] UNIV OXFORD,CHEM CRYSTALLOG LAB,OXFORD,ENGLAND

来源：

ZEOLITES | 1992年 / 12卷 / 06期

关键词：

ZSM-18; SIMULATION; BRONSTED ACID SITES; ALUMINUM SUBSTITUTION; INTERATOMIC POTENTIALS;

D O I：

10.1016/0144-2449(92)90114-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The zeolite ZSM-18, whose structure has recently been elucidated and found to contain three-rings, has been investigated using atomistic simulation techniques. Agreement between the calculated and distance least-squares refined structure is very close, including reproducing the geometry of the strained three-ring. Both the site preferences for aluminum substitution and protonation are predicted, the most stable Bronsted acid site being located at the three-ring, despite aluminum being most readily accommodated in the seven-ring. Although the T1-O1-T1 is predicted to be linear for the purely siliceous zeolite, the presence of defects results in a distribution of oxygen positions around the c-axis.

引用

页码：674 / 679

页数：6

共 16 条

[1] NONEMPIRICAL DIRECT SCF CALCULATIONS ON SODALITE AND DOUBLE 6-RING MODELS OF SIO2 AND ALPO4 MINERALS - H24SI24O60, H12SI12O30, H12AL6P6O30 [J].