abstract
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We studied the interaction between a Cu-doped graphene layer and a CO
2 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 CO2 in said surface. The Van der Waals correction calculations showed that the CO2 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 CO2 sensor. © 2025 by the authors.