Abstract
Based on the density-function theory, we have systematically investigated the adsorption of a single uranium (U) atom on perfect and defective graphene. We find that U atom is most likely to stay on the hollow site of perfect graphene. The energy barrier for migrating a U atom from one hollow site to another hollow site is 454 meV, which indicates the adsorption is stable at room temperature. Moreover, U atom on defective graphene sheet is much more stable than that on pure graphene due to the formation of strong chemical bond. The adsorption energy is as large as 5.08∼9.37 eV. We also find that all adsorption systems are spin-polarized and their corresponding magnetic moment are in the range of 1.53∼5.07μB. The strong adsorption and large magnetic moments endow these systems with potential applications in the collection for U atoms, spintronic devices and catalytic materials.
| Original language | English |
|---|---|
| Pages (from-to) | 521-530 |
| Number of pages | 10 |
| Journal | Materials Express |
| Volume | 8 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2018 |
| Externally published | Yes |
Keywords
- Adsorption Properties
- Defective Graphene
- First-Principles Calculations
- Graphene
- Uranium Atom