First-principles studies of carbon dioxide adsorption in cryptomelane/hollandite-type manganese dioxide

- We used DFT and DFT with vdW interactions to study CO2 sorption in OMS-2 materials.
- The presence of cations in OMS-2 tailors CO2-pore interaction.
- The concentration, type and charge of cations affect CO2 sorption behavior.
- OMS-2 with lower-charge cations exhibits less hysteresis.