First-principles study of CO2 adsorption on KNTN (0Â 0Â 1) surfaces

- Density functional theory study of CO2 adsorption on K1−yNayTa1−xNbxO3 surface terminations.
- CO2 molecule prefers to adsorb at the NaO bridge site on the K(Na)O-termination and O top site on the Ta(Nb)O2-termination.
- The interaction mechanism between CO2 and KNTN surface is discussed.
- The KNTN surface prefers to adsorb CO2 rather than water molecule.
- The charge rearrangements caused by the CO2 adsorption results in a band gap increase of KNTN surface.