Effect of organic substituents on the adsorption of carbon dioxide on a metal-organic framework

被引：2

作者：

Nguyen Thi Thu Ha ^{[1
]}

Lefedova, O. V. ^{[2
]}

Nguyen Ngoc Ha ^{[1
]}

机构：

[1] Hanoi Natl Univ Educ, Hanoi, Vietnam

[2] Ivanovo State Univ Chem & Technol, Ivanovo 153000, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2017年 / 91卷 / 01期

关键词：

adsorption; carbon dioxide; electron donor and electron acceptor substituents; Monte Carlo method; DFT; metal-organic framework; CANONICAL MONTE-CARLO; CO2; FUNCTIONALIZATION; CAPACITY; STORAGE; MOF-5; DFT; CH4;

D O I：

10.1134/S0036024417010198

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：

The adsorption of carbon dioxide on the MOF-5 metal-organic framework and modifications of it obtained by replacing the hydrogen atoms in the organic ligands with electron donor (-CH3,-OCH3) or electron acceptor groups (-CN,-NO2) is investigated using the grand canonical Monte Carlo (GCMC) method and density functional theory (DFT). It is shown that the adsorption of carbon dioxide molecules on the structures of metal-organic frameworks is most likely on Zn4O clusters, and that the adsorption of carbon dioxide is of a physical nature. The presence of substituents-CH3,-OCH3,-CN in metal-organic frameworks increases their capacity to adsorb carbon dioxide, while that of nitro groups (-NO2) has the opposite effect.

引用

页码：162 / 166

页数：5

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