A molecular orbital model of dehydration reactions on an amorphous silica surface

被引：11

作者：

Branda, MM

Castellani, NJ

机构：

[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Argentina

[2] Univ Nacl Sur, Dept Quim & Ingn Quim, RA-8000 Bahia Blanca, Argentina

[3] UNS CONICET, PLAPIQUI, RA-8000 Bahia Blanca, Argentina

来源：

SURFACE SCIENCE | 1997年 / 393卷 / 1-3期

关键词：

amorphous surfaces; models of surface reactions; molecular orbital method; silicon oxides;

D O I：

10.1016/S0039-6028(97)00582-7

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：

A theoretical study at the molecular level is presented for the most important dehydration reactions taking place on amorphous silica surfaces. The influence of different degrees of rigidity has also been considered. Results are contrasted with previous theoretical data based on a Monte Carlo simulation for this kind of material. (C) 1997 Elsevier Science B.V.

引用

页码：171 / 178

页数：8

共 20 条

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Barby D., 1976, CHARACTERIZATION POW, P353

[2] MOLECULAR-ORBITAL MODELS OF STRAINED TETRAHEDRAL EDGE SHARED ACTIVE-SITES ON DEHYDROXYLATED SILICA - AN AM1 AND PM3 STUDY [J].