High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide

Nanostructured materials, such as zeolites and metal-organic frameworks, have been considered to capture CO2. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures. We perform a high-throughput screening for selective CO2 capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO2 from gaseous mixtures under low CO2 pressures (similar to 10(-3) bar) at 300 K and release it at similar to 450 K. CO2 binding to elements involves hybridization of the metal d orbitals with the CO2 pi orbitals and CO2-transition metal complexes were observed in experiments. This result allows us to perform high-throughput screening to discover novel promising CO2 capture materials with empty d orbitals (e.g., Sc- or V-porphyrin-like graphene) and predict their capture performance under various conditions. Moreover, these findings provide physical insights into selective CO2 capture and open a new path to explore CO2 capture materialsopen

Reaction kinetics of CO2 in aqueous methyldiethanolamine solutions using the stopped-flow technique

The kinetics of the reaction between CO2 and methyldiethanolamine in aqueous solutions have been studied using the stopped-flow technique at 288, 293, 298 and 303 K. The amine concentration ranged from 250 to 875 molźm-3. The overall reaction rate constant was found to increase with amine concentration and temperature. The acid base catalysis mechanism was applied to correlate the experimentally determined kinetic data. A good agreement between the second order rate constants for the CO2 reaction with MDEA computed from the stopped-flow data and the values reported in the literature was obtained