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Title: Computational investigation of adsorption of saturated and unsaturated hydrocarbons in CPO-27 Metal-Organic Framework Abstract: The adsorption of hydrocarbons on coordinatively unsaturated sites (cus) in CPO-27 Metal-Organic Framework (MOF) was investigated computationally. Different levels of density functional theory (DFT), including vdW-DF2, PBE, DFT-D2 functionals, were used and their performance was compared to a reference method DFT/CC and available experimental data. The adsorption properties of Cu and Mg containing CPO-27 for ethane, ethylene, propane and propylene separations were investigated and discussed. Keywords: adsorption, metal-organic frameworks, density functional theory, coordinatively unsaturated sites, open meta...
The separation of para-xylene from a stream of mixed xylenes and ethylbenzene is critical for the la...
For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorptio...
High-throughput computational screening of thousands of metal-organic frameworks (MOFs) have been pe...
We present a new approach for modeling adsorption in metal-organic frameworks (MOFs) with unsaturate...
Metal-Organic Frameworks (MOFs) with coordinatively unsaturated sites (cus's) have shown very good a...
An computational study using density functional theory and grand-canonical Monte Carlo simulation th...
This article reviews the recent progress on predicting the adsorption properties of metal-organic fr...
Metal–organic frameworks (MOFs) have shown tremendous potential for challenging gas separation appli...
We present a new approach for modeling adsorption in metal–organic frameworks (MOFs) with unsaturate...
Separation of C2H6/C2H4 mixture is still a challenging issue due to their similar physicochemical pr...
This work investigates the adsorption of organosulfur compounds in model fuels over metal-organic fr...
The detrimental effects of rising CO₂ levels on the global climate have made carbon abatement techno...
Metal–organic frameworks (MOFs) have shown tremendous potential for challenging gas separation appli...
The adsorptions of ethane, ethene, and ethyne over the coordinatively unsaturated sites (CUS) of cop...
Density functional theory is applied with a hybrid functional to which a parametrized damped 1/r6 te...
The separation of para-xylene from a stream of mixed xylenes and ethylbenzene is critical for the la...
For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorptio...
High-throughput computational screening of thousands of metal-organic frameworks (MOFs) have been pe...
We present a new approach for modeling adsorption in metal-organic frameworks (MOFs) with unsaturate...
Metal-Organic Frameworks (MOFs) with coordinatively unsaturated sites (cus's) have shown very good a...
An computational study using density functional theory and grand-canonical Monte Carlo simulation th...
This article reviews the recent progress on predicting the adsorption properties of metal-organic fr...
Metal–organic frameworks (MOFs) have shown tremendous potential for challenging gas separation appli...
We present a new approach for modeling adsorption in metal–organic frameworks (MOFs) with unsaturate...
Separation of C2H6/C2H4 mixture is still a challenging issue due to their similar physicochemical pr...
This work investigates the adsorption of organosulfur compounds in model fuels over metal-organic fr...
The detrimental effects of rising CO₂ levels on the global climate have made carbon abatement techno...
Metal–organic frameworks (MOFs) have shown tremendous potential for challenging gas separation appli...
The adsorptions of ethane, ethene, and ethyne over the coordinatively unsaturated sites (CUS) of cop...
Density functional theory is applied with a hybrid functional to which a parametrized damped 1/r6 te...
The separation of para-xylene from a stream of mixed xylenes and ethylbenzene is critical for the la...
For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorptio...
High-throughput computational screening of thousands of metal-organic frameworks (MOFs) have been pe...
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