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...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/15/5/460 |
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| Summary: | 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 correction. We found that the Cu atom, being absorbed in a C vacancy on the graphene surface, has a catalytic effect on the absorption of CO<sub>2</sub> in said surface. The Van der Waals correction calculations showed that the CO<sub>2</sub> is physisorbed, with an adsorption energy of −0.1786 eV. Our results are congruent with previously published results. The Cu-doped graphene surface could be suitable for the development of a CO<sub>2</sub> sensor. |
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| ISSN: | 2073-4352 |