Ciencias Exactas y Ciencias de la Salud

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CO2 adsorption over Co13−xCux (x = 0, 6, 13) nanoclusters supported on pyridinic N3-doped graphene: A density functional theory study
(Instituto Tecnológico y de Estudios Superiores de Monterrey) Martínez Espinosa, Jesús Alberto; ROJAS CHAVEZ, HUGO; 42589; Medina Medina, Dora Iliana; puelquio, emipsanchez; Rojas Chávez, Hugo; Peña Castañeda, Yesica Antonio; Escuela de Ingeniería y Ciencias; Campus Estado de México; Cruz Martínez, Heriberto
The aim of this study was to investigate CO2 adsorption on Co13−xCux/pyridinic N3-doped graphene (PNG). First, the magnetic, structural and energetic properties of the free-standing nanoclusters were analyzed, then the stability of the nanoclusters supported on PNG was studied. Finally, CO2 adsorption on the nanoclusters/PNG system was studied. The research was carried out with the use of density functional theory (DFT).