Research Article
DFT Study of Cs/Sr/Ag Adsorption on Defective Matrix Graphite
Table 1
Adsorption energies (Eads) for perfect and defective matrix graphite (unit: eV).
| Structures | Cs | Sr | Ag | Eads | Z | Eads | Z | Eads | Z |
| Perfect matrix graphite | −1.88 | 2.59 | −1.46 | 2.27 | −0.27 | 2.87 | “Bridge” interstitial defect | −2.50 | 2.32 | −2.33 | 1.82 | −0.39 | 2.22 | “Spiro” interstitial defect | −2.25 | 2.21 | −2.13 | 1.83 | −0.40 | 2.48 | Single vacancy defect | −2.83 | 2.52 | −3.37 | 2.01 | −2.37 | 1.68 |
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Z: the vertical distance between metal atoms and matrix graphite surface; unit is Å.
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