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A computational study of adsorption of divalent metal ions on graphene oxide |
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| รหัสดีโอไอ | |
| Creator | 1. Somphob Thompho 2. Thanyada Rungrotmongkol 3. Oraphan Saengsawang 4. Supot Hannongbua |
| Title | A computational study of adsorption of divalent metal ions on graphene oxide |
| Publisher | Research and Development Office, Prince of Songkla University |
| Publication Year | 2017 |
| Journal Title | Songklanakarin Journal of Science and Technology (SJST) |
| Journal Vol. | 39 |
| Journal No. | 6 |
| Page no. | 773 |
| Keyword | graphene oxide,divalent metal,binding energy |
| ISSN | 0125-3395 |
| Abstract | Adsorption of divalent metal ions (Pb2+,Cd2+, Zn2+,Cu2+) on graphene oxide (GO) was studied using density functionaltheory (DFT). Adsorption geometries and energies, as well as the nature of the binding energy, were calculated for theinteraction of divalent metal ions with oxygen-containing groups on the surface of GO. The configurations of the complexeswere modeled by placing the divalent metal ions above the center and perpendicular to the surface. Binding of Cu2+ to theGO sheet was predicted to be much stronger than that for other divalent metal ions. Calculated results show good agreementwith experimental observations and provide useful information for environmental pollution cleanup. |
