Electronic structure modeling of metal–organic frameworks

JL Mancuso, AM Mroz, KN Le, CH Hendon - Chemical reviews, 2020 - ACS Publications
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity

M Islamov, H Babaei, R Anderson… - npj Computational …, 2023 - nature.com
Thermal energy management in metal-organic frameworks (MOFs) is an important, yet often
neglected, challenge for many adsorption-based applications such as gas storage and …

Observation of reduced thermal conductivity in a metal-organic framework due to the presence of adsorbates

H Babaei, ME DeCoster, M Jeong, ZM Hassan… - Nature …, 2020 - nature.com
Whether the presence of adsorbates increases or decreases thermal conductivity in metal-
organic frameworks (MOFs) has been an open question. Here we report observations of …

MOF‐on‐MOF: Oriented Growth of Multiple Layered Thin Films of Metal–Organic Frameworks

K Ikigaki, K Okada, Y Tokudome, T Toyao… - Angewandte …, 2019 - Wiley Online Library
The precise alignment of multiple layers of metal–organic framework (MOF) thin films, or
MOF‐on‐MOF films, over macroscopic length scales is presented. The MOF‐on‐MOF films …

Metal-organic framework-based phase change materials for thermal energy storage

X Chen, H Gao, Z Tang, G Wang - Cell Reports Physical Science, 2020 - cell.com
Summary Metal-organic frameworks (MOFs), composed of organic linkers and metal-
containing nodes, are one of the most rapidly developing families of functional materials …

Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

H Babaei, AJH McGaughey, CE Wilmer - Chemical science, 2017 - pubs.rsc.org
We investigate the effect of pore size and shape on the thermal conductivity of a series of
idealized metal-organic frameworks (MOFs) containing adsorbed gas using molecular …

Reversible thermal conductivity switching using flexible metal–organic frameworks

H Babaei, KR Meihaus, JR Long - Chemistry of Materials, 2023 - ACS Publications
The ability to control thermal transport is critical for the design of thermal rectifiers, logic
gates, and transistors, although it remains a challenge to design materials that exhibit large …

Correlated missing linker defects increase thermal conductivity in metal–organic framework UiO-66

M Islamov, P Boone, H Babaei, AJH McGaughey… - Chemical …, 2023 - pubs.rsc.org
Thermal transport in metal–organic frameworks (MOFs) is an essential but frequently
overlooked property. Among the small number of existing studies on thermal transport in …

Recent advances of 2D conductive metal–organic frameworks in thermoelectrics

K Li, J Wang, H Wang - Journal of Materials Chemistry A, 2024 - pubs.rsc.org
Conductive metal–organic frameworks (c-MOFs) are promising thermoelectric (TE) materials
owing to their low thermal conductivity and tunable electronic properties. Theoretical results …

Thermally conductive self-healing nanoporous materials based on hydrogen-bonded organic frameworks

MA Rahman, CJ Dionne, A Giri - Nano Letters, 2022 - ACS Publications
Hydrogen-bonded organic frameworks (HOFs) are a class of nanoporous crystalline
materials formed by the assembly of organic building blocks that are held together by a …