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Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes

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Abstract

Density functional theory calculations were carried out to analyze the performance of single-walled boron nitride nanotubes (BNNT) doped with Ni, Pd, and Pt as a sensor of CO2 and NH3. Binding energies, equilibrium distances, charge transference, and molecular orbitals, as well as the density of states, are used to study the adsorption mechanism of the gas species on the surface of the nanotube. Our results suggest a considerable rise in the adsorption potential of BNNTs when the doping scheme is employed, as compared with adsorption in pristine nanotubes. Ni-doped nanotubes are observed to be the best candidates for adsorption of both carbon dioxide and ammonia.

Molecular orbitals distribution for CO2 adsorption on a Boron Nitride Nanotube

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Funding

The authors gratefully acknowledge the financial support from the Brazilian Research Councils CNPq and CAPES as well as CENAPAD-SP for providing the computational facilities. L.A.R.J. gratefully acknowledges the financial support from the Brazilian Research Council FAPDF grant 0193.001511/2017 as well as the Brazilian Ministry of Planning, Budget and Management (Grant DIPLA 005/2016). B.G.E., F.F.M., and W.F.C. also thank FAPDF for grants 0193.001556/2017, 0193.001234/2016, and 0193.001694/2017. L.A.R.J. gratefully acknowledge the financial support from CNPq grant 302236/2018.

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Authors and Affiliations

  1. Institute of Physics, University of Brasilia, Brasilia, 70919-970, Brazil

    Kleuton Antunes Lopes Lima, Wiliam Ferreira da Cunha, Fábio Ferreira Monteiro, Marcelo Lopes Pereira Jr & Luiz Antonio Ribeiro Jr

  2. Faculty of Planaltina, University of Brasilia, Brasilia, 73345-010, Brazil

    Bernhard Georg Enders

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  1. Kleuton Antunes Lopes Lima
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  2. Wiliam Ferreira da Cunha
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  3. Fábio Ferreira Monteiro
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  4. Bernhard Georg Enders
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  5. Marcelo Lopes Pereira Jr
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  6. Luiz Antonio Ribeiro Jr
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Correspondence to Luiz Antonio Ribeiro Jr.

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This paper belongs to the Topical Collection VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol

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Lima, K.A.L., Cunha, W.F.d., Monteiro, F.F. et al. Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes. J Mol Model 25, 359 (2019). https://doi.org/10.1007/s00894-019-4235-9

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  • DOI: https://doi.org/10.1007/s00894-019-4235-9

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