Database Design for Double-Linker Metal-Organic Frameworks

被引：8
|
作者：
Ryu, Dayoung [1 ]
Kim, Jihan [1 ]
机构：
[1] Korea Adv Inst Sci & Technol, Dept Chem & Biomol Engn, Daejeon 34141, South Korea
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2023年 / 127卷 / 21期
基金：
新加坡国家研究基金会;
关键词：
HYDROGEN STORAGE; CHEMISTRY; MOFS;
D O I：
10.1021/acs.jpcc.3c02142
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Most metal-organic frameworks are composed ofa single organiclinker bridging between two different metal clusters. On the otherhand, "double-linker" MOFs, which can be formed by bridgingtwo different metal clusters with two organic ligands, are comparativelyrare. In this work, we devise an algorithm that can computationallygenerate these double-linker MOFs and use our strategy to build alarge database of hypothetical double-linker MOFs. These MOFs tendto have large pore volumes compared to other experimentally synthesizedMOFs and can serve to expand the set of potential MOFs for variousenergy and environmental-related applications.
引用
收藏
页码：10384 / 10390
页数：7
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