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.

引用

页数：11

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