DETERMINING THE ENVIRONMENT OF TRANSITION-METAL IONS IN ZEOLITIC CATALYSTS - A COMBINED COMPUTATIONAL AND SYNCHROTRON-BASED STUDY OF NICKEL IONS IN ZEOLITE-Y

被引：28

作者：

GEORGE, AR

CATLOW, CRA

THOMAS, JM

机构：

[1] Davy Faraday Research Laboratory, The Royal Institution of Great Britain, London, W1X 4BS

来源：

CATALYSIS LETTERS | 1991年 / 8卷 / 2-4期

关键词：

ZEOLITIC CATALYSTS; TRANSITION METAL IONS; NICKEL; COMPUTATION; ENVIRONMENT; EXAFS; MODELING CATALYSTS;

D O I：

10.1007/BF00764116

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：

Computer modelling techniques are used to investigate the local structure of the zeolite framework around Ni2+ ions in the S(I) sites of Ni exchanged zeolite-Y. Our calculations show that there are pronounced inward relaxations (0.4 angstrom 0.6 angstrom) of the surrounding oxygen ions. The results allow a detailed rationalisation of recent EXAFS and diffraction studies on this zeolite.

引用

页码：193 / 200

页数：8

共 7 条

[1] DEFECT ENERGETICS IN ALPHA-AL2O3 AND RUTILE TIO2 [J].