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Abstract
We report CO2 adsorption and subsequent formation of carbamic acid within defective UiO-66 functionalised with aliphatic amines. Periodic Density Functional Theory (DFT) calculations confirm the activation of CO2 with the aliphatic amines and the mechanism followed to obtain the final carbamic acid, the key point in this process is the formation of hydrogen bonding between the aliphatic amines.
Supplementary materials
Title
Computationally aided design of defect-appended aliphatic amines for CO2 activation within UiO-66
Description
Electronic Supporting Information
Computationally aided design of defect-appended aliphatic amines for CO2 activation within UiO-66
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