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 …
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 …
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
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 …
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 …
designing and constructing aMOFs with functional pores remains a challenge. Two aMOFs …
Modeling the Effect of Defects and Disorder in Amorphous Metal–Organic Frameworks
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 …
materials with a defined local order given by the connectivity between inorganic nodes and …
Machine learning interatomic potentials for amorphous zeolitic imidazolate frameworks
The detailed understanding of the microscopic structure of amorphous phases of metal–
organic frameworks (MOFs) remains a widely open question: characterization of these …
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 …
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 …
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 …
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
Zeolitic imidazolate frameworks (ZIFs) feature complex phase transitions, including
polymorphism, melting, vitrification, and polyamorphism. Experimentally probing their …
polymorphism, melting, vitrification, and polyamorphism. Experimentally probing their …