Multipoint Interactions Enhanced CO2 Uptake: A Zeolite-like Zinc-Tetrazole Framework with 24-Nuclear Zinc Cages
Multipoint Interactions Enhanced CO2 Uptake: A Zeolite-like Zinc-Tetrazole Framework with 24-Nuclear Zinc Cages
复制标题
多点相互作用增强二氧化碳吸收：具有 24 核锌笼的类沸石锌四唑框架
DOI：
10.1021/ja3063138
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发表时间：
2012-11-21
影响因子：
15
通讯作者：
Zhou, Hong-Cai
中科院分区：
文献类型：
--
作者：
Cui, Ping;Ma, Yu-Guang;Zhou, Hong-Cai
合成并表征了一种具有24个锌笼的类沸石微孔四唑基金属有机骨架（MOF）。它表现出高达35.6wt%（8.09 mmol/g）的高CO2吸附容量和在273 K/1 bar下优异的CO2/CH 4选择性，是迄今为止已知的最高值之一。基于模拟退火技术和周期性DFT的理论计算表明，CO2主要位于笼的内表面周围，通过多点相互作用，特别是，周围的芳香四唑环。重要的是，这是第一次观察到CO2分子和框架之间的多点相互作用导致高CO2吸收。
A zeolite-like microporous tetrazole-based metal organic framework (MOF) with 24 nuclear zinc cages was synthesized and characterized. It exhibits high CO2 adsorption capacity up to 35.6 wt % (8.09 mmol/g) and excellent CO2/CH4 selectivity at 273 K/1 bar, being among the highest values known to date. Theoretical calculations based on simulated annealing techniques and periodic DFT revealed that CO2 is predominantly located around the inner surface of the cages through multipoint interactions, in particular, around the aromatic tetrazole rings. Importantly, it is the first time that multipoint interactions between CO2 molecules and frameworks resulting in high CO2 uptake are observed.