The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations

被引：7
|
作者：
Shi, Zuhao [1 ,2 ]
Weng, Kaiyi [1 ]
Li, Neng [1 ,2 ,3 ]
机构：
[1] Wuhan Univ Technol, State Key Lab Silicate Mat Architectures, Wuhan 430070, Peoples R China
[2] Wuhan Univ Technol, Shenzhen Res Inst, Shenzhen 518000, Peoples R China
[3] Zhengzhou Univ, Sch Mat Sci & Engn, State Ctr Int Cooperat Designer Low Carbon & Envir, Zhengzhou 450001, Peoples R China
来源：
MOLECULES | 2023年 / 28卷 / 01期
基金：
中国国家自然科学基金;
关键词：
zeolitic imidazolate frameworks; elastic properties; high pressure; Ab initio calculation; ZEOLITIC IMIDAZOLATE FRAMEWORKS; NEGATIVE LINEAR COMPRESSIBILITY; METAL-ORGANIC FRAMEWORKS; INDUCED AMORPHIZATION; CAPTURE; LINKER; CO2;
D O I：
10.3390/molecules28010022
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The effects of pressure on the structural and electronic properties and the ionic configuration of ZIF-4 were investigated through the first-principles method based on the density functional theory. The elastic properties, including the isotropic bulk modulus K, shear modulus G, Young's modulus E, and Poisson's ratio nu of the orthorhombic-type structure ZIF-4 were determined using the Voigt-Reuss-Hill averaging scheme. The results show that the ZIF-4 phase is ductile according to the analysis of K/G and Cauchy pressure. The Debye temperatures obtained from the elastic stiffness constants increase with increasing pressure. Finally, the pressure-dependent behaviors of the density of states and ionic configuration are successfully calculated and discussed.
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收藏
页数：11
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