Coordinatively unsaturated metal sites (open metal sites) in metal–organic frameworks: design and applications
Ü Kökçam-Demir, A Goldman, L Esrafili… - Chemical Society …, 2020 - pubs.rsc.org
Metal–organic frameworks (MOFs) can contain open metal sites (OMS) or coordinatively
unsaturated sites (CUS) or open coordination sites (OCS) when vacant Lewis acid sites on …
unsaturated sites (CUS) or open coordination sites (OCS) when vacant Lewis acid sites on …
Ab initio calculations for molecule–surface interactions with chemical accuracy
J Sauer - Accounts of chemical research, 2019 - ACS Publications
Conspectus Atomistic understanding of complex surface phenomena such as
heterogeneous catalysis or storage and separation of energy-relevant gases in nanoporous …
heterogeneous catalysis or storage and separation of energy-relevant gases in nanoporous …
DFT-Quality adsorption simulations in metal–organic frameworks enabled by machine learning Potentials
R Goeminne, L Vanduyfhuys… - Journal of Chemical …, 2023 - ACS Publications
Nanoporous materials such as metal–organic frameworks (MOFs) have been extensively
studied for their potential for adsorption and separation applications. In this respect, grand …
studied for their potential for adsorption and separation applications. In this respect, grand …
Molecular Dynamics with Chemical Accuracy─ Alkane Adsorption in Acidic Zeolites
For the adsorption of methane to hexane on acidic zeolites with varying pore sizes (Socony
Mobil-5 (MFI), chabazite (CHA), faujasite (FAU)) and Brønsted acid site concentrations …
Mobil-5 (MFI), chabazite (CHA), faujasite (FAU)) and Brønsted acid site concentrations …
Rigid Body Approximation for the Anharmonic Description of Molecule–Surface Vibrations
We present an anharmonic approach for molecule–surface vibrations that employs rigid
body coordinates, based on the Rodrigues rotation formula, to describe curvilinear …
body coordinates, based on the Rodrigues rotation formula, to describe curvilinear …
Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites
FR Rehak, GM Piccini, M Alessio… - Physical Chemistry …, 2020 - pubs.rsc.org
We examine the performance of nine commonly used methods for including dispersion
interactions in density functional theory (DFT): three different parametrizations of damped …
interactions in density functional theory (DFT): three different parametrizations of damped …
CO2 Dynamics in Pure and Mixed-Metal MOFs with Open Metal Sites
RM Marti, JD Howe, CR Morelock… - The Journal of …, 2017 - ACS Publications
Metal–organic frameworks (MOFs), such as MOF-74, can have open metal sites to which
adsorbates such as CO2 preferentially bind. 13C NMR of 13CO2 is highly informative about …
adsorbates such as CO2 preferentially bind. 13C NMR of 13CO2 is highly informative about …
SnSe monolayer: A promising candidate of SO2 sensor with high adsorption quantity
Recently, the application of phosphorene structure analogues in gas sensors has been a hot
research topic since the appearance of phosphorene. SnSe monolayer as one of them has …
research topic since the appearance of phosphorene. SnSe monolayer as one of them has …
Significant temperature dependence of the isosteric heats of adsorption of gases in zeolites demonstrated by experiments and molecular simulations
Heat of adsorption is an important factor in determining the utility of a porous material for gas
separation and storage applications. Although theoretically the heat of adsorption can …
separation and storage applications. Although theoretically the heat of adsorption can …
Density Functional Theory-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO2 Capture Swing Adsorption Processes
A simplified model is applied for the prediction of gas/solid adsorption isotherms of pure
gases (ie, CO2, N2, SO2) on the metal–organic framework Mg-MOF-74 and then applied to …
gases (ie, CO2, N2, SO2) on the metal–organic framework Mg-MOF-74 and then applied to …