CO2 Capture and Separations Using MOFs: Computational and Experimental Studies

J Yu, LH Xie, JR Li, Y Ma, JM Seminario… - Chemical …, 2017 - ACS Publications
This Review focuses on research oriented toward elucidation of the various aspects that
determine adsorption of CO2 in metal–organic frameworks and its separation from gas …

High-throughput computational screening of metal–organic frameworks

YJ Colón, RQ Snurr - Chemical Society Reviews, 2014 - pubs.rsc.org
There is an almost unlimited number of metal–organic frameworks (MOFs). This creates
exciting opportunities but also poses a problem: how do we quickly find the best MOFs for a …

Development of computational methodologies for metal–organic frameworks and their application in gas separations

Q Yang, D Liu, C Zhong, JR Li - Chemical Reviews, 2013 - ACS Publications
Under the impetus of some breakthrough studies, 1− 6 associated research on metal−
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …

Recent developments in symmetry‐adapted perturbation theory

K Patkowski - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Opportunities and challenges of MOF-based membranes in gas separations

E Adatoz, AK Avci, S Keskin - Separation and Purification Technology, 2015 - Elsevier
Gas separation using metal organic framework (MOF) membranes has become an
increasingly important research field over the last years. Several recent studies have shown …

Accelerating applications of metal–organic frameworks for gas adsorption and separation by computational screening of materials

T Watanabe, DS Sholl - Langmuir, 2012 - ACS Publications
The selection of metal–organic frameworks (MOFs) for gas adsorption and separation has
become a significant challenge over the past decade because of the large number of new …

A comprehensive set of high-quality point charges for simulations of metal–organic frameworks

D Nazarian, JS Camp, DS Sholl - Chemistry of Materials, 2016 - ACS Publications
Most classical simulations of metal–organic frameworks model electrostatic interactions
using point charges on each atom in the structure. We report atomic point charges derived …

Adsorption deformation and structural transitions in metal–organic frameworks: from the unit cell to the crystal

FX Coudert, A Boutin, AH Fuchs… - The Journal of Physical …, 2013 - ACS Publications
Much attention has recently been focused on soft porous crystals, a fascinating subclass of
metal–organic frameworks that behave in a remarkable stimuli-responsive fashion …

A combined experimental-computational study on the effect of topology on carbon dioxide adsorption in zeolitic imidazolate frameworks

W Morris, N He, KG Ray, P Klonowski… - The Journal of …, 2012 - ACS Publications
We report CO2 adsorption data for four zeolitic imidazolate frameworks (ZIFs) to 55 bar,
namely ZIF-7, ZIF-11, ZIF-93, and ZIF-94. Modification of synthetic conditions allows access …

A pore matching amine-functionalized strategy for efficient CO2 physisorption with low energy penalty

Y Shen, F Liu, X Wang, P Shao, Z He, S Zhang… - Chemical Engineering …, 2022 - Elsevier
The development of sorbent with low energy penalty and superior capacity is critical and
highly desirable for efficient CO 2 capture from flue gas. However, the tradeoff between …