ADSORPTION ENERGIES OF NH3 AND NH4+ IN ZEOLITES - AN EMBEDDED-CLUSTER MODEL INCLUDING ELECTRON CORRELATION

被引：31

作者：

GREATBANKS, SP

SHERWOOD, P

HILLIER, IH

HALL, RJ

BURTON, NA

GOULD, IR

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

[2] UNIV MANCHESTER,MANCHESTER COMP CTR,MANCHESTER M13 9PL,LANCS,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 234卷 / 4-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/0009-2614(95)00052-6

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：

An embedded cluster model, including both the electrostatic potential of the infinite crystal and electron correlation, is used to predict the adsorption energies of NH3 and NH4+ in zeolites. The importance of both effects is shown by comparison of the calculated difference of the zeolite proton affinity and the intra-zeolite ion pairing energy with the experimental quantity, as suggested by Parrillo, Gorte and Farneth.

引用

页码：367 / 372

页数：6

共 30 条

[1] QUANTUM-CHEMICAL MODEL-CALCULATIONS ON THE ACIDIC SITE OF ZEOLITES INCLUDING MADELUNG-POTENTIAL EFFECTS [J].