Next Article in Journal
A Rare Yellow Diamond: Reconstruction of the Possible Geological History
Previous Article in Journal
First-Principles Investigation of the Effect of Vacancy Defects and Carbon Impurities on Thermal Conductivity of Uranium Mononitride (UN)
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Crystals
Volume 15
Issue 5
10.3390/cryst15050460
crystals-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles
first_page
settings
Order Article Reprints
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

CO2 Absorption on Cu-Doped Graphene, a DFT Study

by
Juan Oseas López Fuentes
1,
Roxana Mitzayé del Castillo Vázquez
1 and
Juan Manuel Ramirez-de-Arellano
2,*
1
Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Coyoacán, Mexico City 04510, Mexico
2
Tecnologico de Monterrey, Escuela de Ingeniería y Ciencias, Calle del Puente 222, Mexico City 14380, Mexico
*
Author to whom correspondence should be addressed.
Crystals 2025, 15(5), 460; https://doi.org/10.3390/cryst15050460
Submission received: 4 April 2025 / Revised: 8 May 2025 / Accepted: 12 May 2025 / Published: 14 May 2025
(This article belongs to the Section Inorganic Crystalline Materials)
Versions Notes

Abstract

We studied the interaction between a Cu-doped graphene layer and a CO2 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.
Keywords: DFT; adsorption; CO2; ab initio calculations; graphene; 2D materials DFT; adsorption; CO2; ab initio calculations; graphene; 2D materials

Share and Cite

MDPI and ACS Style

Fuentes, J.O.L.; del Castillo Vázquez, R.M.; Ramirez-de-Arellano, J.M. CO2 Absorption on Cu-Doped Graphene, a DFT Study. Crystals 2025, 15, 460. https://doi.org/10.3390/cryst15050460

AMA Style

Fuentes JOL, del Castillo Vázquez RM, Ramirez-de-Arellano JM. CO2 Absorption on Cu-Doped Graphene, a DFT Study. Crystals. 2025; 15(5):460. https://doi.org/10.3390/cryst15050460

Chicago/Turabian Style

Fuentes, Juan Oseas López, Roxana Mitzayé del Castillo Vázquez, and Juan Manuel Ramirez-de-Arellano. 2025. "CO2 Absorption on Cu-Doped Graphene, a DFT Study" Crystals 15, no. 5: 460. https://doi.org/10.3390/cryst15050460

APA Style

Fuentes, J. O. L., del Castillo Vázquez, R. M., & Ramirez-de-Arellano, J. M. (2025). CO2 Absorption on Cu-Doped Graphene, a DFT Study. Crystals, 15(5), 460. https://doi.org/10.3390/cryst15050460

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

Article Metrics

Article metric data becomes available approximately 24 hours after publication online.
Back to TopTop