| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5349818 | Applied Surface Science | 2015 | 42 Pages |
Abstract
- Adsorption of Pb(II) on the kaolinite(0Â 0Â 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Juan Wang, Shuwei Xia, Liangmin Yu,