Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones

[Display omitted] •Carbon nanocones are proposed as adsorption platform or sensors of harmful gases CO, CO2, and NO2.•The proposed models show adsorption energies from −8.4 kcal/mol up −44 kcal/mol.•The CNCP-NO2 and CNCBN-CO systems are good candidates for sensing applications owing to their good ad...

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Bibliographic Details
Published in:Chemical physics letters 2022-05, Vol.795, p.139531, Article 139531
Main Authors: García-Hernández, E., Flores-López, A., García-Contreras, M.A., Palomino-Asencio, L., Catarino-Centeno, R.
Format: Article
Language:English
Subjects:
Carbon nanocones
DFT simulations
Harmful gases
Sensors
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Summary:[Display omitted] •Carbon nanocones are proposed as adsorption platform or sensors of harmful gases CO, CO2, and NO2.•The proposed models show adsorption energies from −8.4 kcal/mol up −44 kcal/mol.•The CNCP-NO2 and CNCBN-CO systems are good candidates for sensing applications owing to their good adsorption energies and short recovery times. Ab initio simulations were performed to evaluate the use of pristine and BN-doped carbon nanocones as adsorption platforms or sensors of harmful gases CO, CO2, and NO2. The proposed models show good interaction energies, in the range of physisorption and chemisorption. Furthermore, the electronic properties and short recovery times, make the systems proposed (except the CNCB-NO2) good candidates for sensing or adsorption platforms of CO, CO2, and NO2.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2022.139531