Ab Initio Study of the Interaction of a Graphene Surface Decorated with a Metal-Doped C30 with Carbon Monoxide, Carbon Dioxide, Methane, and Ozone

International Journal of Molecular Sciences

Juan Manuel Ramírez-de-Arellano¹  Luis Fernando Magaña²  Mónica Canales³  Juan Salvador Arellano³ 

[1] Escuela de Ingeniería y Ciencias, Tecnologico de Monterrey, Av. Eugenio Garza Sada 2501, Monterrey 64849, Mexico;Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Ciudad de México 01000, Mexico;Universidad Autónoma Metropolitana Unidad Azcapotzalco, Av. San Pablo Xalpa No. 180, Colonia Reynosa Tamaulipas, Delegación Azcapotzalco, Ciudad de México 02200, Mexico;

关键词: carbon nanostructures;    semifullerene;    pollutant molecules;    adsorption;    graphene;    carbon monoxide;   

DOI  :  10.3390/ijms23094933

来源: DOAJ

【 摘 要 】

Using DFT simulations, we studied the interaction of a semifullerene C₃₀ and a defected graphene layer. We obtained the C₃₀ chemisorbs on the surface. We also found the adsorbed C₃₀ chemisorbs, Li, Ti, or Pt, on its concave part. Thus, the resulting system (C₃₀-graphene) is a graphene layer decorated with a metal-doped C₃₀. 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 O₃ molecule always dissociates into an oxygen molecule and an oxygen atom. When Li is the dopant, the O₃ 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.

【 授权许可】

Unknown