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Carbon mitigation is one challenging issue that the world is facing. Totackle deleterious impacts of CO2, processes emerged, including chemisorptionfrom amine based solvents, and more recently physisorption in porous solids.While CO2 capture from amine is more mature, this process is corrosive anddetrimental for environment. Physisorption in Metal-Organic Frameworks (MOFs)is currently attracting a considerable attention, however the selection of theoptimum sorbent is still challenging. While CO2 adsorption by MOFs have beenwidely explored from a thermodynamics standpoint, dynamical aspects remain lessexplored. CALF-20(Zn) MOF was recently proposed as a promising alternative tothe commercially used CO2 13X zeolite sorbents, however, in-depth understandingof microscopic mechanisms originating its good performance still have to beachieved. In this report, we deliver a microscopic insight of CO2 and H2O inCALF-20(Zn) by atomistic simulations. CALF-20(Zn) revealed to exhibitunconventional guest-host behaviors that give rise to abnormal thermodynamicand diffusion. The hydrophobic nature of the solid leads to a low wateradsorption enthalpy at low loading followed by a gradual increase, driven bystrong water hydrogen bonds, found to arrange as quasi 1D water wires in MOFporosity, recalling water behavior in carbon nanotubes and aquaporins. While nosuper-diffusion found, this behavior was shown to impact diffusion along withguests loading, with a minimum correlated with inflection point of adsorptionisotherm corresponding to wires formation. Interestingly, diffusion of both CO2and H2O were also found to be of the same order of magnitude with similarnon-linear behaviors.

Abnormal CO2 and H2O Diffusion in CALF-20(Zn) Metal-Organic Framework Angstropores