Impact of H2O and CO2 on methane storage in metal-organic frameworks

被引：8
|
作者：
Goncalves, Daniel, V [1 ]
Snurr, Randall Q. [2 ]
Lucena, Sebastiao M. P. [1 ]
机构：
[1] Univ Fed Ceara, Dept Engn Quim, GPSA, Campus Pici,Bl 709, BR-60455760 Fortaleza, Ceara, Brazil
[2] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA
来源：
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY | 2019年 / 25卷 / 08期
关键词：
Methane storage; Natural gas; MOF; Adsorption; CO2; Water; Molecular simulation; NATURAL-GAS STORAGE; MOLECULAR SIMULATION; FORCE-FIELD; ADSORPTION; WATER; EQUILIBRIA; HYDROGEN; ALKANES; DESIGN;
D O I：
10.1007/s10450-019-00165-8
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：
We investigated eight representative metal-organic frameworks for methane storage using molecular simulation. Validated force fields were used to calculate the amount adsorbed for pure methane and its mixtures with CO2 and H2O at 5.8 and 65 bar at 298 K within the composition limits specified for natural gas. Within the analyzed concentrations, the MOFs without open metal sites were minimally influenced by the presence of CO2 and H2O. However, for the MOFs with open metal sites, the presence of these species proved to be harmful. We found that concentrations as low as 25 ppm of water can reduce the delivered volume of methane by more than 20%. A detailed analysis of the adsorption mechanisms leading to this poisoning is presented. These results highlight the possible limitations of MOFs with open metal sites for use in natural gas storage. [GRAPHICS] .
引用
收藏
页码：1633 / 1642
页数：10
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