Confined Water Vapor in ZIF-8 Nanopores

被引：11

作者：

Zhang, Li ^{[1
]}

Zheng, Bin ^{[1
]}

Gao, Ying ^{[1
]}

Wang, Lianli ^{[1
]}

Wang, Jinlei ^{[1
]}

Duan, Xiaobo ^{[1
]}

机构：

[1] Xian Univ Sci & Technol, Sch Mat Sci & Engn, Xian 710054, Peoples R China

来源：

ACS OMEGA | 2022年 / 7卷 / 01期

关键词：

METAL-ORGANIC FRAMEWORKS; MOLECULAR-DYNAMICS; STABILITY; ADSORPTION; ENERGY;

D O I：

10.1021/acsomega.1c02953

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Metal-organic frameworks (MOFs) possess an ordered and size-controllable porous structure, making them an interesting heterogeneous confining environment for water. Herein, molecular dynamics simulations are employed to investigate the structure of confined water vapor in zeolitic imidazolate framework-8 (ZIF-8) nanopores. Water dimers, which are rarely observed in liquid or water vapor, can form in ZIF-8 at room temperature. The six-ring-member gate is the main location of a water dimer in ZIF-8. The terminal methyl and CH groups of the imidazole linker interact with the water dimer by relatively weak hydrogen bonding. The above-presented findings provide a foundation for the elucidation of water confined in ZIF-8 and demonstrate the potential of obtaining low-order clusters of water by MOFs.

引用

页码：64 / 69

页数：6

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