Modeling the adsorption of aromatic compounds on the TiO2/SiO2 catalyst

被引：0
|
作者：
Bartłomiej Szyja
Krzysztof Brodzik
机构：
[1] Wrocław University of Technology,Faculty of Chemistry
来源：
Journal of Molecular Modeling | 2007年 / 13卷
关键词：
Sorption; Grand Canonical Monte Carlo; Titania-silica;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The Grand Canonical Monte Carlo method was used to analyse the phenomenon of adsorption of aromatic compounds (i.e. phenol, toluene, benzoic acid and salicylic acid) on the surface of the titania-silica (TiO2/SiO2) catalyst. We found that different types of interactions play important roles in the adsorption of molecules having polar and non-polar groups. Moreover, we found that the interactions between sorbate molecules are strong, and are the cause of multilayer adsorption occurring in the investigated temperature and pressure range.
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页码：731 / 737
页数：6
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