Exploring the Potential of a Highly Scalable Metal-Organic Framework CALF-20 for Selective Gas Adsorption at Low Pressure

被引：13

作者：

Borzehandani, Mostafa Yousefzadeh ^{[1
,2
]}

Jorabchi, Majid Namayandeh ^{[3
]}

Abdulmalek, Emilia ^{[1
]}

Rahman, Mohd Basyaruddin Abdul ^{[1
,2
]}

Latif, Muhammad Alif Mohammad ^{[1
,2
,4
]}

机构：

[1] Univ Putra Malaysia, Fac Sci, Integrated Chem Biophys Res, Serdang 43400, Selangor, Malaysia

[2] Univ Putra Malaysia, Inst Nanosci & Nanotechnol, Foundry Reticular Mat Sustainabil, Serdang 43400, Selangor, Malaysia

[3] Leibniz Inst Catalysis, Albert Einstein Str 29a, D-18059 Rostock, Germany

[4] Univ Putra Malaysia, Ctr Fdn Studies Agr Sci, Serdang 43400, Selangor, Malaysia

来源：

POLYMERS | 2023年 / 15卷 / 03期

关键词：

metal-organic framework; CALF-20; selective adsorption; grand canonical monte carlo; molecular dynamics; MOLECULAR-DYNAMICS SIMULATION; CARBON-DIOXIDE; FORCE-FIELD; CO2; SEPARATION; MOF; CAPTURE; PERFORMANCE; HYDROGEN; MIXTURES;

D O I：

10.3390/polym15030760

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

In this study, the ability of the highly scalable metal-organic framework (MOF) CALF-20 to adsorb polar and non-polar gases at low pressure was investigated using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The results from the simulated adsorption isotherms revealed that the highest loading was achieved for SO2 and Cl-2, while the lowest loading was found for F-2 molecules. The analysis of interaction energies indicated that SO2 molecules were able to form the strongest adsorbent-adsorbate interactions and had a tight molecular packing due to their polarity and angular structure. Additionally, Cl-2 gas was found to be highly adsorbed due to its large van der Waals surface and strong chemical affinity in CALF-20 pores. MD simulations showed that SO2 and Cl-2 had the lowest mobility inside CALF-20 pores. The values of the Henry coefficient and isosteric heat of adsorption confirmed that CALF-20 could selectively adsorb SO2 and Cl-2. Based on the results, it was concluded that CALF-20 is a suitable adsorbent for SO2 and Cl-2 but not for F-2. This research emphasizes the importance of molecular size, geometry, and polarity in determining the suitability of a porous material as an adsorbent for specific adsorbates.

引用

页数：16