ZIF-8 gate tuning via terminal group modification: A computational study

被引：12

作者：

Zheng, Bin ^{[1
]}

Wang, Lian Li ^{[1
]}

Du, Lifei ^{[1
]}

Huang, Kuo-Wei ^{[2
]}

Du, Huiling ^{[1
]}

机构：

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

[2] KAUST, Div Phys Sci & Engn, Thuwal 239556900, Saudi Arabia

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 658卷

关键词：

ZEOLITIC IMIDAZOLATE FRAMEWORKS; METAL-ORGANIC FRAMEWORKS; MOLECULAR SIMULATIONS; DEFECTS; FUNCTIONALIZATION; DIFFUSION; FLEXIBILITY; ADSORPTION; PRESSURE; UIO-66;

D O I：

10.1016/j.cplett.2016.06.069

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：

Tuning the pore structure of zeolitic imidazolate frameworks (ZIFs) enables unique control of their material properties. In this work, we used computational methods to examine the gate structure of ZIF-8 tuned by substitution terminal groups. The substitution position and electron affinity of the added groups were shown to be key factors in gate size. Electrostatic interactions are responsible for the variation in gate opening. These results suggest that the post-modification of terminal group in ZIFs can be used to finely tune the pore gate, opening up new strategies in the design of ZIFs with desired properties. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：270 / 275

页数：6

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