CO<sub>2</sub> Absorption on Cu-Doped Graphene, a DFT Study

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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Bibliographic Details
Main Authors: Juan Oseas López Fuentes, Roxana Mitzayé del Castillo Vázquez, Juan Manuel Ramirez-de-Arellano
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Crystals
Subjects:
DFT
adsorption
CO<sub>2</sub>
ab initio calculations
graphene
2D materials
Online Access:https://www.mdpi.com/2073-4352/15/5/460
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