Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage

G Hai, H Wang - Coordination Chemistry Reviews, 2022 - Elsevier
Abstract Metal-organic frameworks (MOFs), a functional material with a large specific surface
area and high porosity have attracted increasing attention for their great potential in various …

Roadmap of amorphous metal-organic framework for electrochemical energy conversion and storage

H Wang, Q Yang, N Zheng, X Zhai, T Xu, Z Sun, L Wu… - Nano Research, 2023 - Springer
Abstract Metal-organic frameworks (MOFs), a well-known coordination network involving
potential voids, have attracted attention for energy conversion and storage. As far as is …

Sub-micrometer phonon mean free paths in metal–organic frameworks revealed by machine learning molecular dynamics simulations

P Ying, T Liang, K Xu, J Zhang, J Xu… - ACS Applied Materials …, 2023 - ACS Publications
Metal–organic frameworks (MOFs) are a family of materials that have high porosity and
structural tunability and hold great potential in various applications, many of which require a …

Porous amorphous metal–organic frameworks based on heterotopic triangular ligands for iodine and high-capacity dye adsorption

Y Feng, LH Wu, CH Zhang, BX Zhou, SR Zheng… - Dalton …, 2023 - pubs.rsc.org
The research on amorphous metal–organic frameworks (aMOFs) is still in its infancy, and
designing and constructing aMOFs with functional pores remains a challenge. Two aMOFs …

Modeling the Effect of Defects and Disorder in Amorphous Metal–Organic Frameworks

I Bechis, AF Sapnik, A Tarzia, EH Wolpert… - Chemistry of …, 2022 - ACS Publications
Amorphous metal–organic frameworks (a MOFs) are a class of disordered framework
materials with a defined local order given by the connectivity between inorganic nodes and …

Machine learning interatomic potentials for amorphous zeolitic imidazolate frameworks

N Castel, D André, C Edwards, JD Evans… - Digital …, 2024 - pubs.rsc.org
The detailed understanding of the microscopic structure of amorphous phases of metal–
organic frameworks (MOFs) remains a widely open question: characterization of these …

Challenges in molecular dynamics of amorphous ZIFs using reactive force fields

N Castel, FX Coudert - The Journal of Physical Chemistry C, 2022 - ACS Publications
While amorphous metal–organic frameworks form an emerging class of materials of growing
interest, their structural characterization remains experimentally and computationally …

Computation of Finite Temperature Mechanical Properties of Zeolitic Imidazolate Framework Glasses by Molecular Dynamics

N Castel, FX Coudert - Chemistry of Materials, 2023 - ACS Publications
Mechanical properties of amorphous phases of metal–organic frameworks (MOFs), such as
MOF glasses, are difficult to determine experimentally. Moreover, computational …

Synthetic and analytical considerations for the preparation of amorphous metal–organic frameworks

EV Shaw, AM Chester, GP Robertson… - Chemical …, 2024 - pubs.rsc.org
Metal–organic frameworks (MOFs) are hybrid porous materials presenting several tuneable
properties, allowing them to be utilised for a wide range of applications. To date, focus has …

Deciphering the controlling factors for phase transitions in zeolitic imidazolate frameworks

T Du, S Li, S Ganisetti, M Bauchy, Y Yue… - National Science …, 2024 - academic.oup.com
Zeolitic imidazolate frameworks (ZIFs) feature complex phase transitions, including
polymorphism, melting, vitrification, and polyamorphism. Experimentally probing their …