Carbo Dioxide Sorption in Manganese Dioxide Octahedral Molecular Sieves

We have used first-principles density functional theory with van der Waals interactions to investigate CO2 adsorption and diffusion mechanism in nanoporous manganese dioxide OMS-2 (octahedral molecular sieve). Cations play a crucial role in the process. The charge, type, and mobility of cations were found to affect the structure and CO2 sorption performance of OMS-2. Due to valence electron donation and molecular orbital hybridization, higher-charge cations have the stronger interaction with the porous surface, resulting in the worse CO2 uptake capacity. We will present the computational results in comparison with experimental measurement.