Ab Initio Study of the Interaction of a Graphene Surface Decorated with a Metal-Doped C-30 with Carbon Monoxide, Carbon Dioxide, Methane, and Ozone
Por:
Canales, Monica, Ramírez-De-Arellano J.M., Arellano J.S., Magaña L.F.
Publicada:
1 may 2022
Resumen:
Using DFT simulations, we studied the interaction of a semifullerene
C-30 and a defected graphene layer. We obtained the C-30 chemisorbs on
the surface. We also found the adsorbed C-30 chemisorbs, Li, Ti, or Pt,
on its concave part. Thus, the resulting system (C-30-graphene) is a
graphene layer decorated with a metal-doped C-30. The adsorption of the
molecules depends on the shape of the base of the semifullerene and the
dopant metal. The CO molecule adsorbed without dissociation in all
cases. When the bottom is a pentagon, the adsorption occurs only with Ti
as the dopant. It also adsorbs for a hexagon as the bottom with Pt as
the dopant. The carbon dioxide molecule adsorbs in the two cases of base
shape but only when lithium is the dopant. The adsorption occurs without
dissociation. The ozone molecule adsorbs on both surfaces. When Ti or Pt
are dopants, we found that the O-3 molecule always dissociates into an
oxygen molecule and an oxygen atom. When Li is the dopant, the O-3
molecule adsorbs without dissociation. Methane did not adsorb in any
case. Calculating the recovery time at 300 K, we found that the system
may be a sensor in several instances.
Filiaciones:
Canales, Monica:
Universidad Autónoma Metropolitana Unidad Azcapotzalco, Av. San Pablo Xalpa No. 180, Delegación Azcapotzalco, Colonia, Reynosa, Tamaulipas, Ciudad de México, 02200, Mexico
Univ Autonoma Metropolitana, Unidad Azcapotzalco, Av San Pablo Xalpa 180, Ciudad De Mexico 02200, Mexico
Ramírez-De-Arellano J.M.:
Escuela de Ingeniería y Ciencias, Tecnologico de Monterrey, Av. Eugenio Garza Sada 2501, Monterrey, 64849, Mexico
Arellano J.S.:
Universidad Autónoma Metropolitana Unidad Azcapotzalco, Av. San Pablo Xalpa No. 180, Delegación Azcapotzalco, Colonia, Reynosa, Tamaulipas, Ciudad de México, 02200, Mexico
Magaña L.F.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Ciudad de México, 01000, Mexico
Tecnol Monterrey, Escuela Ingn & Ciencias, Av Eugenio Garza Sada 2501, Monterrey 64849, Mexico
Univ Nacl Autonoma Mexico, Inst Fis, Apartado Postal 20-364, Ciudad De Mexico 01000, Mexico
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