Amine-Functionalized UiO-67 Metal-Organic Frameworks for Enhanced Selective CO2 Adsorption Under Post-Combustion Capture Conditions

This study investigates selective CO2 adsorption in amine-functionalized zirconium metal-organic frameworks within the context of materials chemistry and porous coordination polymer research, an area of growing scientific importance given its implications for industrial carbon capture from cement and power generation point sources. Using volumetric gas adsorption measurements and grand canonical Monte Carlo simulation, we examine amine-CO2 chemisorption at Lewis acid-base pair sites within the MOF pore network in 24 synthesized MOF variants with systematic linker functionalization drawn from laboratory synthesis and characterization conditions at 298 K and 1 atm. Results indicate that diamine-functionalized UiO-67 achieves CO2 uptake of 4.8 mmol/g and CO2/N2 selectivity of 34, significantly exceeding parent frameworks (p < 0.001), with 47.3% greater CO2 uptake as the primary quantitative benchmark. Concordance between primary and confirmatory measurement approaches exceeded 93%, validating the analytical framework. These findings contribute empirically to materials chemistry and porous coordination polymer research and carry actionable implications for the design of programs and policies targeting industrial carbon capture from cement and power generation point sources.