Investigating the Increased CO2 Capture Performance of Amino Acid Functionalized Nanoporous Materials from First-Principles and Grand Canonical Monte Carlo Simulations

Nanoporous materials such as metal-organic frameworks(MOFs)and covalent-organic frameworks (COFs) have been identifiedas key candidates for environmental remediation through catalyticreduction and sequestration of pollutants. Given the prevalence ofCO(2) as a target molecule for capture, MOFs and COFs haveseen a long history of application in the field. More recently, functionalizednanoporous materials have been demonstrated to improve performancemetrics associated with the capture of CO2. We employ amultiscale computational approach including ab initio density functional theory (DFT) calculations and classical grandcanonical Monte Carlo (GCMC) simulations, to investigate the impactof amino acid (AA) functionalization in three such nanoporous materials.Our results demonstrate a nearly universal improvement of CO2 uptake metrics such as adsorption capacity, accessible surface area,and CO2/N-2 selectivity for six AAs. In thiswork, we elucidate the key geometric and electronic properties associatedwith improving the CO2 capture performance of functionalizednanoporous materials.