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DFT studies of the phenol adsorption on boron nitride sheets

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Abstract

We perform first principles total energy calculations to investigate the atomic structures of the adsorption of phenol (C6H5OH) on hexagonal boron nitride (BN) sheets. Calculations are done within the density functional theory as implemented in the DMOL code. Electron-ion interactions are modeled according to the local-spin-density-approximation (LSDA) method with the Perdew-Wang parametrization. Our studies take into account the hexagonal h-BN sheets and the modified by defects d-BN sheets. The d-BN sheets are composed of one hexagon, three pentagons and three heptagons. Five different atomic structures are investigated: parallel to the sheet, perpendicular to the sheet at the B site, perpendicular to the sheet at the N site, perpendicular to the central hexagon and perpendicular to the B-N bond (bridge site). To determine the structural stability we apply the criteria of minimum energy and vibration frequency. After the structural relaxation phenol molecules adsorb on both h-BN and d-BN sheets. Results of the binding energies indicate that phenol is chemisorbed. The polarity of the system increases as a consequence of the defects presence which induces transformation from an ionic to covalent bonding. The elastic properties on the BN structure present similar behavior to those reported in the literature for graphene.

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Acknowledgments

This work was partially supported by projects: VIEP-BUAP (CHAE-ING11-I), FIQ-BUAP (2010–2011), Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177), Cuerpo Académico Física Computacional de la Materia Condensada (BUAP-CA-191) and VIEP-BUAP--EXC.

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Authors and Affiliations

  1. Benemérita Universidad Autónoma de Puebla, Instituto de Física ‘Luis Rivera Terrazas’, Apartado Postal J-48, Puebla, 72570, Mexico

    Jose Mario Galicia Hernández & Gregorio Hernández Cocoletzi

  2. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Cuerpo Académico de Ingeniería en Materiales, Ciudad Universitaria, San Manuel, Puebla, Código Postal, 72570, Mexico

    Ernesto Chigo Anota

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  1. Jose Mario Galicia Hernández
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  2. Gregorio Hernández Cocoletzi
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  3. Ernesto Chigo Anota
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Correspondence to Ernesto Chigo Anota.

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Galicia Hernández, J.M., Cocoletzi, G.H. & Anota, E.C. DFT studies of the phenol adsorption on boron nitride sheets. J Mol Model 18, 137–144 (2012). https://doi.org/10.1007/s00894-011-1046-z

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  • DOI: https://doi.org/10.1007/s00894-011-1046-z

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