Gas uptake enhancement in metal-organic frameworks with introduction of linker vacancy defects = 금속 유기 구조체 내 리간드 공공결함 도입을 통한 가스 흡착증진 연구

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Metal-organic frameworks are known to contain several types of defects within their crystalline structures. These defects are capable of inducing drastic changes to material properties, and successful engineering of these defects can significantly enhance the material performance. High-throughput computational screening of an experimental MOF database was conducted to identify 13 MOFs that show significantly improved methane storage capabilities with the introduction of linker vacancy defects. The candidates were identified by detecting the presence of methane inaccessible pores blocked away from the main adsorption channels. Then linker vacancy defects were emulated by exchanging the linker with appropriate modulators or solvents that would be used experimentally, which resulted in the connection and utilization of the previously inaccessible pores. Gas adsorption simulations of the defective MOFs showed significant enhancements in methane uptake, showing that rational defect engineering can be a novel and effective method to improve the performance of synthesized MOFs.
Advisors
Kim, Jihanresearcher김지한researcher
Description
한국과학기술원 :생명화학공학과,
Publisher
한국과학기술원
Issue Date
2018
Identifier
325007
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2018.2,[iv, 54 p. :]

Keywords

metal-organic framework▼adefect engineering▼alinker vacancy defect▼agas adsorption▼agas storage; 금속 유기 구조체▼a결함공학▼a리간드 공공결함▼a가스 흡착▼a가스 저장

URI
http://hdl.handle.net/10203/266311
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=733892&flag=dissertation
Appears in Collection
CBE-Theses_Master(석사논문)
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