Adsorption of Pb(II) on the kaolinite(0Â 0Â 1) surface in aqueous system: A DFT approach

- Adsorption of Pb(II) on the kaolinite(0 0 1) surface was investigated by DFT.
- Complexation of water molecules with Pb(II) was considered for adsorption complex.
- Binding energy was calculated based on the deprotonation of surface OH groups.
- Complex structure, preferred adsorption position and adsorption type were solved.
- Antibonding state filling was found involved in the PbO interaction.