Cooperative carbon capture capabilities in multivariate mofs decorated with amino acid side chains: A computational study

Abstract

Multivariate metal-organic frameworks (MTV-MOFs) allow for the incorporation of multiple functional groups appended to a uniform backbone, similar to the construction of proteins from an amino acid library. This analogy is explicitly developed through the simulation of CO2 adsorption isotherms of MOF-5 backbones decorated with amino acid side chains (AA-MTV-MOFs). Differences in excess adsorption among these AA-MTV-MOFs can be explained by the varying functional groups at lower pressures and by structural properties of the framework at higher loadings. Synergistic carbon capture properties are observed in silico, with the degree of cooperativity governed by the strength of the CO2-AA interaction, the arrangement of the AA side chains, and the loading. © 2013 American Chemical Society.