Adsorption of NO and NO2on a M-doped graphene+ semifullerene (C30) surface (M= Ti, Pt, Li): a DFT study
Por:
Delgado-Jimenez N., Canales-Lizaola M., Ramirez-De-Arellano J.M., Magana L.F.
Publicada:
1 ene 2022
Categoría:
Physics and astronomy (miscellaneous)
Resumen:
In this study Density Functional Theory (DFT) was used to explore the adsorption of NO, and NO2 molecules on a carbon nanostructure formed by an hexagonal semi-fullerene (C30) chemisorbed in a graphene layer doped with titanium, platinum or lithium. The NO molecule is chemisorbed for the Pt-doped system, with an adsorption energy of -4.28 eV. For the Ti-doped system, the NO molecule is physisorbed, with an energy of -0.401 eV. Finally, we found that the NO 2 molecule is physisorbed by the Li-doped system, with an adsorption energy of -0.163 eV. © 2022 Published under licence by IOP Publishing Ltd.
Filiaciones:
Delgado-Jimenez N.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, CDMX, Mexico
Canales-Lizaola M.:
Universidad Autónoma Metropolitana, Unidad Azcapotzalco, Av. San Pablo Xalpa No.180, Colonia Reynosa Tamaulipas, CDMX, Mexico
Tecnologico de Monterrey, Escuela de Ingeniería y Ciencias, Ave. Eugenio Garza Sada 2501, N.L., Monterrey, 64849, Mexico
Ramirez-De-Arellano J.M.:
Tecnologico de Monterrey, Escuela de Ingeniería y Ciencias, Ave. Eugenio Garza Sada 2501, N.L., Monterrey, 64849, Mexico
Magana L.F.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, CDMX, Mexico
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