一种计算分子筛标准Gibbs生成自由能的新方法

被引：5

作者：

史建公 ^{[1
]}

卢冠忠 ^{[1
]}

曹钢 ^{[2
]}

机构：

[1] 华东理工大学工业催化研究所

[2] 中国石化北京燕山石油化工公司

来源：

化工学报 | 2006年 / 12期

关键词：

Gibbs生成自由能; 热力学; 分子筛; 计算;

D O I：

暂无

中图分类号：

O642.1 [化学热力学（反应热力学）];

学科分类号：

070304 ; 081704 ;

摘要：

A new method for the calculation of Gibbs free energy of formation of zeolites is introduced, which is based on the assumption that the Gibbs free energy of formation of zeolites is equal to the sum of the Gibbs free energy of all oxide components and the Gibbs free energy of reaction between the exchange ion oxide and alumina.The Gibbs free energy values of many zeolites were calculated.The results showed that the deviation between the experimental value of ΔG~~0__f of zeolite formation and those calculated by this method was less than 1%, and the molar Gibbs free energy of formation of hypothetical [SiO2] unit in each zeolite was below that of silica of all phase states.The presence of crystal water in zeolite was in favor of increasing the thermodynamic stability of zeolite.

引用

页码：2806 / 2811

页数：6