Physisorption and chemisorption of CO2 on Fe-MIL-88B derivatives: Impact of the functional groups on the electronic properties and adsorption tendency - A theoretical investigation
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The carbon dioxide adsorption process on Fe-MIL-88B-X (X = -H, -OH, -CH3, -CN, -F, -NH2) derivatives was investigated using a combination of the density functional theory approach, taking into account van der Waals (vdW) interactions (DFT-D2) method, conformer... ...
