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Design of Zeolite-Covalent Organic Frameworks for Methane Storage.
Do, Ha Huu; Kim, Soo Young; Le, Quyet Van; Pham-Tran, Nguyen-Nguyen.
Afiliación
  • Do HH; Institute for Computational Science and Technology (ICST), Quang Trung Software City, Ho Chi Minh City 700000, Vietnam.
  • Kim SY; School of Chemical Engineering and Materials Science, Chung-Ang University, 84 Heukseok-ro, Dongjak-gu, Seoul 06974, Korea.
  • Le QV; Department of Materials Science and Engineering, Korea University, 145 Anam-ro Seongbuk-gu, Seoul 02841, Korea.
  • Pham-Tran NN; Institute of Research and Development, Duy Tan University, Da Nang 550000, Vietnam.
Materials (Basel) ; 13(15)2020 Jul 26.
Article en En | MEDLINE | ID: mdl-32722606
ABSTRACT
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.
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: Materials (Basel) Año: 2020 Tipo del documento: Article País de afiliación: Vietnam

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: Materials (Basel) Año: 2020 Tipo del documento: Article País de afiliación: Vietnam