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Nanomaterials 2019, 9(3), 452; https://doi.org/10.3390/nano9030452

Reactivity of Atomically Functionalized C-Doped Boron Nitride Nanoribbons and Their Interaction with Organosulfur Compounds

1
Instituto de Investigaciones Químico Biológicas, Universidad Michoacana de San Nicolás de Hidalgo, Francisco J. Múgica, s/n, Morelia 58030, Michoacán, Mexico
2
Laboratorio de Cómputo de Alto Desempeño, CONACYT-Universidad Michoacana de San Nicolás de Hidalgo, Edif. B-1, Ciudad Universitaria, Francisco J. Múgica, s/n, Morelia 58030, Michoacán, Mexico
3
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Km 6 Antigua Carretera Progreso, Apdo. Postal 73, Cordemex, Mérida 97310, Yucatán, Mexico
4
Facultad de Ingeniería Química, Universidad Michoacana de San Nicolás de Hidalgo, Francisco J. Múgica, s/n, Morelia 58030, Michoacán, Mexico
*
Authors to whom correspondence should be addressed.
Received: 29 January 2019 / Revised: 4 March 2019 / Accepted: 7 March 2019 / Published: 18 March 2019
(This article belongs to the Special Issue Computational Materials Design for Renewable Energy Applications)
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Abstract

The electronic and reactivity properties of carbon doped (C-doped) boron nitride nanoribbons (BNNRs) as a function of the carbon concentration were investigated in the framework of the density functional theory within the generalized gradient approximation. We found that the main routes to stabilize energetically the C-doped BNNRs involve substituting boron atoms near the edges. However, the effect of doping on the electronic properties depends of the sublattice where the C atoms are located; for instance, negative doping (partial occupations of electronic states) is found replacing B atoms, whereas positive doping (partial inoccupation of electronic states) is found when replacing N atoms with respect to the pristine BNNRs. Independently of the even or odd number of dopants of the C-doped BNNRs studied in this work, the solutions of the Kohn Sham equations suggest that the most stable solution is the magnetic one. The reactivity of the C-doped BNNRs is inferred from results of the dual descriptor, and it turns out that the main electrophilic sites are located near the dopants along the C-doped BNNRs. The reactivity of these nanostructures is tested by calculating the interaction energy between undesirable organosulfur compounds present in oil fuels on the C-doped BNNRs, finding that organosulfur compounds prefer to interact over nanosurfaces with dopants substituted on the B sublattice of the C-doped BNNRs. Most importantly, the selective C doping on the BNNRs offers the opportunity to tune the properties of the BNNRs to fit novel technological applications. View Full-Text
Keywords: boron nitride nanoribbons; Fukui functions; thiophene; DBT; 4,6-DMDBT boron nitride nanoribbons; Fukui functions; thiophene; DBT; 4,6-DMDBT
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Villanueva-Mejia, F.; Navarro-Santos, P.; Rodríguez-Kessler, P.L.; Herrera-Bucio, R.; Rivera, J.L. Reactivity of Atomically Functionalized C-Doped Boron Nitride Nanoribbons and Their Interaction with Organosulfur Compounds. Nanomaterials 2019, 9, 452.

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