Catalytic effect of ti or pt in a hexagonal boron nitride surface for capturing co2
Por:
Ramirez-De-arellano J.M., Jiménez G. A.F., Magaña L.F.
Publicada:
1 ene 2021
Resumen:
We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO2 . We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO2 molecule. We allowed the Ti and Pt atoms to interact separately, with either a B-vacancy or an N-vacancy. Both Ti and Pt ended chemisorbed on the surface. The system hBN + Ti always chemisorbed the CO2 molecule. This chemisorption happens in two possible ways. One is without dissociation, and in the other, the molecule breaks in CO and O. However, in the case of the Pt atom as dopant, the resulting system repels the CO2 molecule. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
Filiaciones:
Ramirez-De-arellano J.M.:
Tecnologico de Monterrey, Escuela de Ingeniería y Ciencias, Av. Eugenio Garza Sada 2501, Monterrey, 64849, Mexico
Jiménez G. A.F.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Ciudad de México, 04510, Mexico
Magaña L.F.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Ciudad de México, 04510, Mexico
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