Pore characterization of carbonaceous materials by DFT and GCMC simulations: A review

被引：142

作者：

Do, DD ^{[1
]}

Do, HD ^{[1
]}

机构：

[1] Univ Queensland, Dept Chem Engn, St Lucia, Qld 4072, Australia

来源：

ADSORPTION SCIENCE & TECHNOLOGY | 2003年 / 21卷 / 05期

关键词：

D O I：

10.1260/026361703769645753

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

A review is given of the pore characterization of carbonaceous materials, including activated carbon, carbon fibres, carbon nanotubes, etc., using adsorption techniques. Since the pores of carbon media are mostly of molecular dimensions, the appropriate modem tools for the analysis of adsorption isotherms are grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT). These techniques are presented and applications of such tools in the derivation of pore-size distribution highlighted.

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页码：389 / 423

页数：35

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