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Effect of Open Metal Sites on Adsorption of Polar and Nonpolar Molecules in Metal−Organic Framework Cu-BTC

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Experimental and numerical study of SO2 removal from a CO2/SO2 gas mixture in a Cu-BTC metal organic framework

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Bi2S3/NH2-MIL-53(Fe) composite photocatalysts for enhanced catalytic degradation of contaminants driven by UV light

inferred← citeshttps://doi.org/10.1016/j.micromeso.2009.11.026openalex-snapshot

CO2 adsorption, selectivity and water tolerance of pillared-layer metal organic frameworks

inferred← citeshttps://doi.org/10.1016/j.micromeso.2010.09.013openalex-snapshot

High pressure adsorption of hydrogen, nitrogen, carbon dioxide and methane on the metal–organic framework HKUST-1

inferred← citeshttps://doi.org/10.1016/j.micromeso.2011.11.022openalex-snapshot

Adsorption of CO, CO2 and CH4 on Cu-BTC and MIL-101 metal organic frameworks: Effect of open metal sites and adsorbate polarity

inferred← citeshttps://doi.org/10.1016/j.micromeso.2012.02.034openalex-snapshot

Adsorptive separation of CO2/CH4/CO gas mixtures at high pressures

inferred← citeshttps://doi.org/10.1016/j.micromeso.2012.10.002openalex-snapshot

Predicting the impact of functionalized ligands on CO2 adsorption in MOFs: A combined DFT and Grand Canonical Monte Carlo study

inferred← citeshttps://doi.org/10.1016/j.micromeso.2012.10.025openalex-snapshot

Adsorption of CO2, CO, CH4 and N2 on DABCO based metal organic frameworks

inferred← citeshttps://doi.org/10.1016/j.micromeso.2013.06.007openalex-snapshot

Post-combustion CO2 capture with the HKUST-1 and MIL-101(Cr) metal–organic frameworks: Adsorption, separation and regeneration investigations

inferred← citeshttps://doi.org/10.1016/j.micromeso.2014.09.038openalex-snapshot

Tuning metal sites of DABCO MOF for gas purification at ambient conditions

inferred← citeshttps://doi.org/10.1016/j.micromeso.2021.111642openalex-snapshot

Cr-doped UiO-66 with enhanced water adsorption for adsorption heat transformation

inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128046openalex-snapshot

Applications of molecular simulation for CO2 capture in solid adsorbents: A review

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128641openalex-snapshot

Experimental and density functional theory studies on the adsorption behavior of selected gas molecules on Mg(II) coordination polymer constructed with 1,3,5-benzenetricarboxylates

inferred← citeshttps://doi.org/10.1016/j.nantod.2013.11.004openalex-snapshot

Metal–organic frameworks in fuel cell technologies

inferred← citeshttps://doi.org/10.1016/j.progsurf.2013.11.001openalex-snapshot

Site characteristics in metal organic frameworks for gas adsorption

inferred← citeshttps://doi.org/10.1016/j.scitotenv.2017.10.075openalex-snapshot

Novel approach for removing brominated flame retardant from aquatic environments using Cu/Fe-based metal-organic frameworks: A case of hexabromocyclododecane (HBCD)

inferred← citeshttps://doi.org/10.1016/j.seppur.2011.09.041openalex-snapshot

Adsorption of CO2, CO, CH4 and N2 on a zinc based metal organic framework

inferred← citeshttps://doi.org/10.1016/j.seppur.2012.04.032openalex-snapshot

Molecular simulations for adsorption and separation of thiophene and benzene in Cu-BTC and IRMOF-1 metal–organic frameworks

inferred← citeshttps://doi.org/10.1016/j.seppur.2024.127511openalex-snapshot

Enhancing CO2 adsorption selectivity of MOF-199: Investigating the synergistic effect of Mg metal doping and polyethyleneimine impregnation

inferred← citeshttps://doi.org/10.1016/j.seppur.2024.127606openalex-snapshot

Understanding the role of open metal sites in MOFs for the efficient separation of benzene/cyclohexane mixtures

inferred← citeshttps://doi.org/10.1016/j.seppur.2025.135650openalex-snapshot

Selective separation of coal-derived C8 cyclohexane isomers using all-silica zeolites through integrated molecular simulation and experimental validation

inferred← citeshttps://doi.org/10.1016/j.snb.2013.11.102openalex-snapshot

Work function based sensing of alkanes and alcohols with benzene tricarboxylate linked metal organic frameworks

inferred← citeshttps://doi.org/10.1016/s1007-0214(10)70075-4openalex-snapshot

Hydrogen adsorption on metal-organic framework MOF-177

inferred← citeshttps://doi.org/10.1021/ac500759nopenalex-snapshot

Analyte Detection with Cu-BTC Metal–Organic Framework Thin Films by Means of Mass-Sensitive and Work-Function-Based Readout

inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c03190openalex-snapshot

Defect Identification in Zeolitic Imidazolate Framework Glasses by Solid-State NMR Spectroscopy Using 13CO2 as Probe

inferred← citeshttps://doi.org/10.1021/acs.energyfuels.7b00917openalex-snapshot

A MIL-101(Cr) and Graphene Oxide Composite for Methane-Rich Stream Treatment

inferred← citeshttps://doi.org/10.1021/acs.iecr.2c03011openalex-snapshot

Metal–Organic Framework-Based Biosensing Platforms for the Sensitive Determination of Trace Elements and Heavy Metals: A Comprehensive Review

inferred← citeshttps://doi.org/10.1021/acs.iecr.9b03724openalex-snapshot

Screening Metal–Organic Frameworks for Dynamic CO/N2 Separation Using Complementary Adsorption Measurement Techniques

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c00883openalex-snapshot

Sustainable Capture of Aromatic Volatile Organic Compounds by a Pyrene-Based Metal–Organic Framework under Humid Conditions

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c01972openalex-snapshot

Molecular Simulations and Experimental Studies of CO2, CH4, and N2 Adsorption in the UNT-14 Metal–Organic Framework

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00876openalex-snapshot

Interpretable Graph Transformer Network for Predicting Adsorption Isotherms of Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c03294openalex-snapshot

Spin Crossover as an Efficient Strategy for Controllable Gas Molecule Capturing on Open Metal Sites in Ni-BTC and Cu-BTC

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b11196openalex-snapshot

High-Throughput Computational Screening of 12,351 Real Metal–Organic Framework Structures for Separation of Hexane Isomers: A Quest for a Yet Better Adsorbent

inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b00967openalex-snapshot

New Model for Predicting Adsorption of Polar Molecules in Metal–Organic Frameworks with Unsaturated Metal Sites

inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c05467openalex-snapshot

Comparative Adsorption of CO 2 and Ethane in Natural Zeolites: Insights from Gravimetric Measurements and Modeling Study

inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b02205openalex-snapshot

CO Guest Interactions in SDB-Based Metal–Organic Frameworks: A Solid-State Nuclear Magnetic Resonance Investigation

inferred← citeshttps://doi.org/10.1021/acs.langmuir.9b03581openalex-snapshot

Quantification of Open-Metal Sites in Metal–Organic Frameworks Using Irreversible Water Adsorption

inferred← citeshttps://doi.org/10.1021/acsami.0c00143openalex-snapshot

Microporous Elastomer Filter Coated with Metal Organic Frameworks for Improved Selectivity and Stability of Metal Oxide Gas Sensors

inferred← citeshttps://doi.org/10.1021/acsami.1c16750openalex-snapshot

Theoretical and Experimental Studies on the Ability of Intracrystalline Pores of β-La2(SO4)3 To Accommodate Various Gas Species with a Special Focus on Ammonia Insertion Behaviors

inferred← citeshttps://doi.org/10.1021/acsami.2c05223openalex-snapshot

Separation of Volatile Organic Compounds in TAMOF-1

inferred← citeshttps://doi.org/10.1021/acsami.5c18519openalex-snapshot

Mechanochemical Dual-Metal Modification of CuBTC Metal–Organic Frameworks for Enhanced Hydrogen Storage

inferred← citeshttps://doi.org/10.1021/acsami.8b09343openalex-snapshot

In Silico Screening of Metal–Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers

inferred← citeshttps://doi.org/10.1021/acsnano.0c06221openalex-snapshot

Janus Conductive/Insulating Microporous Ion-Sieving Membranes for Stable Li–S Batteries

inferred← citeshttps://doi.org/10.1021/acsomega.7b01074openalex-snapshot

Toward Rational Design of Ionic Liquid/Metal–Organic Framework Composites: Effects of Interionic Interaction Energy

inferred← citeshttps://doi.org/10.1021/bk-2021-1395.ch011openalex-snapshot

Applications of Metal−Organic Frameworks in Wastewater Treatment and Gas Separation and Purification

inferred← citeshttps://doi.org/10.1021/cg300518kopenalex-snapshot

Impact of Alkyl-Functionalized BTC on Properties of Copper-Based Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1021/cm2004352openalex-snapshot

Structural Isomerism and Effect of Fluorination on Gas Adsorption in Copper-Tetrazolate Based Metal Organic Frameworks

inferred← citeshttps://doi.org/10.1021/cm501138gopenalex-snapshot

Guest Adsorption in the Nanoporous Metal–Organic Framework Cu3(1,3,5-Benzenetricarboxylate)2: Combined In Situ X-ray Diffraction and Vapor Sorption

inferred← citeshttps://doi.org/10.1021/cm900049xopenalex-snapshot

Enhanced CO 2 Adsorption in Metal-Organic Frameworks via Occupation of Open-Metal Sites by Coordinated Water Molecules

inferred← citeshttps://doi.org/10.1021/cr200190sopenalex-snapshot

Metal–Organic Frameworks for Separations

inferred← citeshttps://doi.org/10.1021/cr200217copenalex-snapshot

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1021/cr400005fopenalex-snapshot

Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

inferred← citeshttps://doi.org/10.1021/cr4006473openalex-snapshot

Metal–Organic Frameworks for Air Purification of Toxic Chemicals

inferred← citeshttps://doi.org/10.1021/ct200539nopenalex-snapshot

Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials

inferred← citeshttps://doi.org/10.1021/ef101548gopenalex-snapshot

Adsorption Equilibrium and Kinetics of CO2 on Chromium Terephthalate MIL-101

inferred← citeshttps://doi.org/10.1021/ef402212topenalex-snapshot

Comparison of Conventional and HF-Free-Synthesized MIL-101 for CO2 Adsorption Separation and Their Water Stabilities

inferred← citeshttps://doi.org/10.1021/ie101312kopenalex-snapshot

Biomedical Applications of Metal Organic Frameworks

inferred← citeshttps://doi.org/10.1021/ie200540yopenalex-snapshot

High CO2 Selectivity of A Microporous Metal–Imidazolate Framework: A Molecular Simulation Study

inferred← citeshttps://doi.org/10.1021/ie801294nopenalex-snapshot

Adsorption and Separation of Noble Gases by IRMOF-1: Grand Canonical Monte Carlo Simulations

inferred← citeshttps://doi.org/10.1021/ie901488fopenalex-snapshot

Comparative Study of Separation Performance of COFs and MOFs for CH4/CO2/H2 Mixtures

inferred← citeshttps://doi.org/10.1021/ja207593copenalex-snapshot

Unusual Adsorption Site Behavior in PCN-14 Metal–Organic Framework Predicted from Monte Carlo Simulation

inferred← citeshttps://doi.org/10.1021/ja2110152openalex-snapshot

Coordination-Chemistry Control of Proton Conductivity in the Iconic Metal–Organic Framework Material HKUST-1

inferred← citeshttps://doi.org/10.1021/ja312115xopenalex-snapshot

Impact of Molecular Clustering inside Nanopores on Desorption Processes

inferred← citeshttps://doi.org/10.1021/ja506230ropenalex-snapshot

M 2 ( m -dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H 2 Binding at the Open Metal Sites

inferred← citeshttps://doi.org/10.1021/jacs.1c06230openalex-snapshot

Nitrogen Rejection from Methane via a “Trapdoor” K-ZSM-25 Zeolite

inferred← citeshttps://doi.org/10.1021/jacs.9b06500openalex-snapshot

Homochiral Metal–Organic Frameworks for Enantioselective Separations in Liquid Chromatography

inferred← citeshttps://doi.org/10.1021/je3007265openalex-snapshot

Adsorption of Lower Alkanes on a Zinc Based Metal Organic Framework

inferred← citeshttps://doi.org/10.1021/jf505760yopenalex-snapshot

Dispersive Micro-Solid-Phase Extraction of Herbicides in Vegetable Oil with Metal–Organic Framework MIL-101

inferred← citeshttps://doi.org/10.1021/jp102212wopenalex-snapshot

Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations

inferred← citeshttps://doi.org/10.1021/jp102881eopenalex-snapshot

Molecular Simulation Study of CH4/H2 Mixture Separations Using Metal Organic Framework Membranes and Composites

inferred← citeshttps://doi.org/10.1021/jp105519hopenalex-snapshot

Molecular Simulations and Experimental Studies of CO2, CO, and N2 Adsorption in Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/jp2010937openalex-snapshot

Structural Study of D2 within the Trimodal Pore System of a Metal Organic Framework

inferred← citeshttps://doi.org/10.1021/jp203522uopenalex-snapshot

Separation of CO2 Mixtures Using Zn(bdc)(ted)0.5 Membranes and Composites: A Molecular Simulation Study

inferred← citeshttps://doi.org/10.1021/jp206002dopenalex-snapshot

Understanding CO 2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments

inferred← citeshttps://doi.org/10.1021/jp208596eopenalex-snapshot

Grand Canonical Monte Carlo Simulation of Low-Pressure Methane Adsorption in Nanoporous Framework Materials for Sensing Applications

inferred← citeshttps://doi.org/10.1021/jp211563eopenalex-snapshot

Understanding Carbon Monoxide Capture Using Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1021/jp308657xopenalex-snapshot

Rational Tuning of Water Vapor and CO 2 Adsorption in Highly Stable Zr-Based MOFs

inferred← citeshttps://doi.org/10.1021/jp311857eopenalex-snapshot

Experimental Study of CO2, CH4, and Water Vapor Adsorption on a Dimethyl-Functionalized UiO-66 Framework

inferred← citeshttps://doi.org/10.1021/jp4003033openalex-snapshot

A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the13CO2and13CO Adsorption on the Metal–Organic Framework Cu2.97Zn0.03(btc)2

inferred← citeshttps://doi.org/10.1021/jp401017uopenalex-snapshot

Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework

inferred← citeshttps://doi.org/10.1021/jp4031046openalex-snapshot

A Key Mechanism of Ethanol Electrooxidation Reaction in a Noble-Metal-Free Metal–Organic Framework

inferred← citeshttps://doi.org/10.1021/jp408034uopenalex-snapshot

Noble Gas Adsorption in Copper Trimesate, HKUST-1: An Experimental and Computational Study

inferred← citeshttps://doi.org/10.1021/jp4104273openalex-snapshot

Methane Storage in Metal-Substituted Metal–Organic Frameworks: Thermodynamics, Usable Capacity, and the Impact of Enhanced Binding Sites

inferred← citeshttps://doi.org/10.1021/jp500037zopenalex-snapshot

Adsorption and Dynamics in Hierarchical Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1021/jp510429wopenalex-snapshot

Insights into the Adsorption of Water and Small Alcohols on the Open-Metal Sites of Cu–BTC via Molecular Simulation

inferred← citeshttps://doi.org/10.1021/jp908978qopenalex-snapshot

Molecular Simulation for Adsorption and Separation of CH4/H2 in Zeolitic Imidazolate Frameworks

inferred← citeshttps://doi.org/10.1021/la202924yopenalex-snapshot

Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites

inferred← citeshttps://doi.org/10.1021/la300298eopenalex-snapshot

Control of the Coordination Status of the Open Metal Sites in Metal–Organic Frameworks for High Performance Separation of Polar Compounds

inferred← citeshttps://doi.org/10.1021/la302537dopenalex-snapshot

Computational Study of Adsorption and Separation of CO2, CH4, and N2 by an rht-Type Metal–Organic Framework

inferred← citeshttps://doi.org/10.1021/la304151ropenalex-snapshot

Adjusting the Stability of Metal–Organic Frameworks under Humid Conditions by Ligand Functionalization

inferred← citeshttps://doi.org/10.1021/la304204kopenalex-snapshot

Kinetic Water Stability of an Isostructural Family of Zinc-Based Pillared Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1021/la404540jopenalex-snapshot

A Combined Experimental/Computational Study on the Adsorption of Organosulfur Compounds over Metal–Organic Frameworks from Fuels

inferred← citeshttps://doi.org/10.1021/la803074gopenalex-snapshot

Molecular Simulations for Adsorptive Separation of CO2/CH4 Mixture in Metal-Exposed, Catenated, and Charged Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/la900823dopenalex-snapshot

Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/la901438xopenalex-snapshot

Efficient Methods for Screening of Metal Organic Framework Membranes for Gas Separations Using Atomically Detailed Models

inferred← citeshttps://doi.org/10.1038/s41598-019-41645-9openalex-snapshot

Crystallization of gas-selective nanoporous graphene by competitive etching and growth: a modeling study

inferred← citeshttps://doi.org/10.1038/s41598-021-95246-6openalex-snapshot

Towards estimation of CO2 adsorption on highly porous MOF-based adsorbents using gaussian process regression approach

inferred← citeshttps://doi.org/10.1038/s41598-024-76491-xopenalex-snapshot

Understanding CO adsorption in MOFs combining atomic simulations and machine learning

inferred← citeshttps://doi.org/10.1038/s41929-018-0206-2openalex-snapshot

Sustaining metal–organic frameworks for water–gas shift catalysis by non-thermal plasma

inferred← citeshttps://doi.org/10.1038/s43586-026-00526-yopenalex-snapshot

Selective gas adsorption in microporous materials

inferred← citeshttps://doi.org/10.1039/b802426jopenalex-snapshot

Selective gas adsorption and separation in metal–organic frameworks

inferred← citeshttps://doi.org/10.1039/b803498mopenalex-snapshot

Using molecular simulation to characterise metal–organic frameworks for adsorption applications

inferred← citeshttps://doi.org/10.1039/c0cc02194fopenalex-snapshot

On the performance of Cu-BTC metal organic framework for carbon tetrachloride gas removal

inferred← citeshttps://doi.org/10.1039/c0fd00022aopenalex-snapshot

Characterisation of porous hydrogen storage materials: carbons, zeolites, MOFs and PIMs

inferred← citeshttps://doi.org/10.1039/c0jm01045fopenalex-snapshot

Understanding gas separation in metal–organic frameworks using computer modeling

inferred← citeshttps://doi.org/10.1039/c1cp20168aopenalex-snapshot

Effect of air humidity on the removal of carbon tetrachloride from air using Cu–BTC metal–organic framework

inferred← citeshttps://doi.org/10.1039/c1cp21761eopenalex-snapshot

Molecular simulation investigation into the performance of Cu–BTC metal–organic frameworks for carbon dioxide–methane separations

inferred← citeshttps://doi.org/10.1039/c1dt10911aopenalex-snapshot

Halogen bonding or close packing? Examining the structural landscape in a series of Cu(ii)-acac complexes

inferred← citeshttps://doi.org/10.1039/c2cp41511aopenalex-snapshot

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework

inferred← citeshttps://doi.org/10.1039/c2cs35251fopenalex-snapshot

Methane storage in advanced porous materials

inferred← citeshttps://doi.org/10.1039/c2dt12301kopenalex-snapshot

Experimental and theoretical investigations on the MMOF selectivity for CO2vs. N2 in flue gas mixtures

inferred← citeshttps://doi.org/10.1039/c2jm15734aopenalex-snapshot

Pure and mixed gas adsorption of CH4 and N2 on the metal–organic framework Basolite® A100 and a novel copper-based 1,2,4-triazolyl isophthalate MOF

inferred← citeshttps://doi.org/10.1039/c2ra01239aopenalex-snapshot

Metal–organic frameworks and related materials for hydrogen purification: Interplay of pore size and pore wall polarity

inferred← citeshttps://doi.org/10.1039/c3cs60475fopenalex-snapshot

Toxic gas removal – metal–organic frameworks for the capture and degradation of toxic gases and vapours

inferred← citeshttps://doi.org/10.1039/c3dt51819aopenalex-snapshot

Effect of catenation and basicity of pillared ligands on the water stability of MOFs

inferred← citeshttps://doi.org/10.1039/c3ee41166dopenalex-snapshot

A series of metal–organic frameworks with high methane uptake and an empirical equation for predicting methane storage capacity

inferred← citeshttps://doi.org/10.1039/c3ra41187gopenalex-snapshot

Membrane adsorber with metal organic frameworks for sulphur removal

inferred← citeshttps://doi.org/10.1039/c4ra05772dopenalex-snapshot

Enhanced adsorptive removal of hazardous anionic dye “congo red” by a Ni/Cu mixed-component metal–organic porous material

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