Design of Zeolite-Covalent Organic Frameworks for Methane Storage

Materials

SooYoung Kim¹  HaHuu Do²  Nguyen-Nguyen Pham-Tran²  QuyetVan Le³ 

[1] Department of Materials Science and Engineering, Korea University, 145 Anam-ro Seongbuk-gu, Seoul 02841, Korea;Institute for Computational Science and Technology (ICST), Quang Trung Software City, Ho Chi Minh City 700000, Vietnam;Institute of Research and Development, Duy Tan University, Da Nang 550000, Vietnam;

关键词: ZCOFs;    methane storage;    porous materials;    simulation;    design;   

DOI  :  10.3390/ma13153322

来源: DOAJ

【 摘 要 】

A new type of zeolite-based covalent organic frameworks (ZCOFs) was designed under different topologies and linkers. In this study, the silicon atoms in zeolite structures were replaced by carbon atoms in thiophene, furan, and pyrrole linkers. Through the adoption of this strategy, 300 ZCOFs structures were constructed and simulated. Overall, the specific surface area of ZCOFs is in the range of 300–3500 m²/g, whereas the pore size is distributed from 3 to 27 Å. Furthermore, the pore volume exhibits a wide range between 0.01 and 1.5 cm³/g. Screening 300 ZCOFs with the criteria towards methane storage, 11 preliminary structures were selected. In addition, the Grand Canonical Monte Carlo technique was utilized to evaluate the CH₄ adsorption ability of ZCOFs in a pressure ranging from 1 to 85 bar at a temperature of 298 K. The result reveals that two ZCOF structures: JST-S 183 v/v (65–5.8 bar) and NPT-S 177 v/v (35–1 bar) are considered as potential adsorbents for methane storage. Furthermore, the thermodynamic stability of representative structures is also checked base on quantum mechanical calculations.

【 授权许可】

Unknown