화학공학소재연구정보센터
학회 한국화학공학회
학술대회 2018년 가을 (10/24 ~ 10/26, 대구 EXCO)
권호 24권 2호, p.1795
발표분야 재료(Materials)
제목 Computational Screening of Hetero-type Core-Shell Metal Organic Frameworks
초록 Up to now, existing core-shell metal organic frameworks (MOFs) consisted of two MOFs which have exactly same topology. This restriction puts a ceiling on synthesizing diverse core-shell structures that can possess synergetic properties and serve dual functionalities. To go beyond this current limitation, we constructed an algorithm that can match different core and shell MOF materials. At first, we selected MOF-5 which is most simple structure as test case material and searched the existing MOF structures within the CSD MOF database to find a potential match. As a result, several structures were identified to be a match with the MOF-5 structure. By extension, we used our algorithm with cubic and hexagonal unit cells among CSD MOF database and the candidate pairs of core-shell structure were identified.
저자 권오민1, 김진영2, 문회리2, 김지한1
소속 1한국과학기술원, 2울산과학기술원
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