Molecular simulation of hydrogen adsorption in organic zeolite

被引：17

作者：

Song, Mee Kyung

No, Kyoung Tai

机构：

[1] Yonsei Univ, Bioinformat & Mol Design Res Ctr, B138A, Seoul 120749, South Korea

[2] Yonsei Univ, Sch Chem Engn & Biotechnol, Seoul 120749, South Korea

来源：

CATALYSIS TODAY | 2007年 / 120卷 / 3-4期

关键词：

hydrogen adsorption; organic zeolite; GCMC simulation; surface area; available volume;

D O I：

10.1016/j.cattod.2006.09.011

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The adsorption of molecular hydrogen on model zeolites has been simulated employing Grand Canonical Monte Carlo (GCMC) procedure. The effects of cation type, available volume, surface area, temperature, pressure and pre-adsorbed organics such as benzene on the hydrogen uptake are analyzed. The hydrogen adsorption can be affected mainly by the available volume and surface area per g-zeolite at the same temperature and pressure. Increase of temperature results in the decrease of sorption intensity and capacity. The adsorption capacity correlates well with the pressure with high linearity at room temperature. Adsorption is lowered by the pre-adsorbed benzene molecule. The orientation and the number of benzene molecule in zeolite affect the adsorption capacity. The organic zeolite with larger available volume shows larger adsorption capacity. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：374 / 382

页数：9

共 24 条

[1] Monte Carlo simulation of single- and binary-component adsorption of CO2, N2, and H2 in zeolite Na-4A [J].