CO<sub>2</sub> Absorption on Cu-Doped Graphene, a DFT Study
We studied the interaction between a Cu-doped graphene layer and a CO<sub>2</sub> molecule, using DFT, ab initio calculations, and the pseudopotential formalism. We used the Quantum ESPRESSO code package, with the PBE XC functional expression and the semiempirical Grimme’s DFT-D3 Van der Waals corre...
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| Principais autores: | , , |
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| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
MDPI AG
2025-05-01
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| 叢編: | Crystals |
| 主題: | |
| 在線閱讀: | https://www.mdpi.com/2073-4352/15/5/460 |
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