Screening of Hypothetical Metal-Organic Frameworks for Xylene Isomers and Ethylbenzene Separation

被引：8

作者：

Halder, Prosun ^{[1
,2
]}

Singh, Jayant K. ^{[1
,2
]}

机构：

[1] Indian Inst Technol Kanpur, Dept Chem Engn, Kanpur 208016, India

[2] Presci Insil Pvt Ltd, Bangalore 560049, India

来源：

ENERGY & FUELS | 2023年 / 37卷 / 03期

关键词：

P-XYLENE; ADSORPTION; CO2; SELECTIVITY; SORPTION; SINGLE; N-2; CH4;

D O I：

10.1021/acs.energyfuels.2c03619

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

A database of hypothetical metal-organic frameworks (hMOFs) was investigated in search of top-performing adsorbents for the separation process of xylene isomers and ethylbenzene mixture. The structural properties of individual hMOF are calculated to understand the correlation between the properties with adsorption capacity or selectivity. The high-throughput staged screening of the hMOF database is performed and screened. The simulations of hMOF with a gas mixture were conducted at 373 K and 30 kPa using a multicomponent grand canonical Monte Carlo method to obtain the para-xylene selectivity. The top five hMOFs showed significantly better performance of all and compared to previously discovered materials. The top hMOFs were further simulated at different pressures to obtain the adsorption isotherms. Further, the energetic contribution of organic linkers and inorganic metal nodes toward competitive adsorption was studied to further understand the enhanced interaction between hMOF and para-xylene.

引用

页码：2230 / 2236

页数：7

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