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- Title
CO 2 Adsorption on PtCu Sub-Nanoclusters Deposited on Pyridinic N-Doped Graphene: A DFT Investigation.
- Authors
Montejo-Alvaro, Fernando; González-Quijano, Diego; Valmont-Pineda, Jorge A.; Rojas-Chávez, Hugo; Juárez-García, José M.; Medina, Dora I.; Cruz-Martínez, Heriberto
- Abstract
To reduce the CO2 concentration in the atmosphere, its conversion to different value-added chemicals plays a very important role. Nevertheless, the stable nature of this molecule limits its conversion. Therefore, the design of highly efficient and selective catalysts for the conversion of CO2 to value-added chemicals is required. Hence, in this work, the CO2 adsorption on Pt4-xCux (x = 0–4) sub-nanoclusters deposited on pyridinic N-doped graphene (PNG) was studied using the density functional theory. First, the stability of Pt4-xCux (x = 0–4) sub-nanoclusters supported on PNG was analyzed. Subsequently, the CO2 adsorption on Pt4-xCux (x = 0–4) sub-nanoclusters deposited on PNG was computed. According to the binding energies of the Pt4-xCux (x = 0–4) sub-nanoclusters on PNG, it was observed that PNG is a good material to stabilize the Pt4-xCux (x = 0–4) sub-nanoclusters. In addition, charge transfer occurred from Pt4-xCux (x = 0–4) sub-nanoclusters to the PNG. When the CO2 molecule was adsorbed on the Pt4-xCux (x = 0–4) sub-nanoclusters supported on the PNG, the CO2 underwent a bond length elongation and variations in what bending angle is concerned. In addition, the charge transfer from Pt4-xCux (x = 0–4) sub-nanoclusters supported on PNG to the CO2 molecule was observed, which suggests the activation of the CO2 molecule. These results proved that Pt4-xCux (x = 0–4) sub-nanoclusters supported on PNG are adequate candidates for CO2 adsorption and activation.
- Subjects
CARBON dioxide; ADSORPTION (Chemistry); CHARGE transfer; DENSITY functional theory; GRAPHENE
- Publication
Materials (1996-1944), 2021, Vol 14, Issue 24, p7619
- ISSN
1996-1944
- Publication type
Article
- DOI
10.3390/ma14247619