Strong chemical adsorption of CO2 and N2 on a five-vacancy graphene surface

• Published in: Solid state communications 2022-11, Vol.356, p.114934, Article 114934
• Main Authors: Vallejo, E., López–Pérez, P.A.
• Format: Article
• Language: English
• Subjects: A. Electronic materials; A. Magnetic materials
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2022.114934

Carbon dioxide adsorption on a five-vacancy graphene surface was mainly studied using density functional theory. Molecular nitrogen was also studied in order to analyze the selectivity for CO2 of this surface with respect to N2. Strong chemical adsorption energies were observed for CO2 (−6.09 eV) and N2 (−4.34 eV). A planar heterocyclic system together with a metal-semimetal (an apparent gap of 0.17 eV) electronic transition was obtained after CO2 adsorption. No electronic transition was observed after N2 adsorption. Electronic charge transfer from the five-vacancy graphene surface to CO2 and N2 is consequence of the leftward shift of the Fermi energy of the five-vacancy graphene surface with respect to the Dirac point indicating p-doping charge transfer mechanism. On the other hand, a decrease in the magnetic moment was observed as a consequence of the adsorption of both molecules. The former findings could be used to create surfaces with strong and more sensitive CO2 adsorption and CO2 electronic sensors.