CO2 adsorption over Co13−xCux (x = 0, 6, 13) nanoclusters supported on pyridinic N3-doped graphene: A density functional theory study

Medina Medina, Dora IlianaMartínez Espinosa, Jesús Alberto2022-02-052022-02-052020-11Martínez Espinosa, J. A. (2020). CO2 adsorption over Co13−xCux (x = 0, 6, 13) nanoclusters supported on pyridinic N3-doped graphene: A density functional theory study. (Tesis Maestría) Instituto Tecnológico y de Estudios Superiores de Monterrey. Recuperado de: https://hdl.handle.net/11285/644477https://hdl.handle.net/11285/64447740536The 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).TextoengopenAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0INGENIERÍA Y TECNOLOGÍA::CIENCIAS TECNOLÓGICAS::OTRAS ESPECIALIDADES TECNOLÓGICAS::OTRASScienceCO2 adsorption over Co13−xCux (x = 0, 6, 13) nanoclusters supported on pyridinic N3-doped graphene: A density functional theory studyTesis de maestríaBimetallic nanoclustersCO2 adsorptionDFTGraphene960251