The steady growth of carbon dioxide (CO2) emissions has been linked to undesirable climate changes. To alleviate the CO2 emissions, a variety of CO2 capture and separation technologies have been developed. Metal-organic frameworks (MOFs) are a family of hybrid organic-inorganic porous materials that offer high capacity and cyclability properties for CO2 separation and storage. Different strategies have been suggested for enhancing CO2 selectivity over other gases such as CH4, H2O, N2, and alkenes. Such strategies include building blocks with open metal sites or incorporation of functional polar groups, like amino groups and nitrogen-containing heteroaromatics. Polymeric membranes are considered as an alternative approach for CO2 separation. Key features of the membranes, such as gas permeability and selectivity, can be tuned by introduction of CO2-philic functional groups. We have performed highly accurate wave function theory calculations for the description of the CO2 binding on such molecular building units. Our studies aim the in-depth understanding of the noncovalent interactions between CO2 and CO2-philic groups for the derivation of structure-function relations. Such relations can be applied for the exploration of a larger fraction of the chemical space via high-throughput computational screening of large molecular or material databases. Our target is the in silico design of the next generation of functional materials.

Weak interactions of CO2 with functional groups of porous materials: Computational studies with correlated methods

253rd National Meeting (2017)

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