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Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study

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Abstract

Spin-polarized first-principles total-energy calculations have been performed to investigate the possible chain reaction of acetylene molecules mediated by hydrogen abstraction on hydrogenated hexagonal boron nitride monolayers. Calculations have been done within the periodic density functional theory (DFT), employing the PBE exchange correlation potential, with van der Waals corrections (vdW-DF). Reactions at two different sites have been considered: hydrogen vacancies on top of boron and on top of nitrogen atoms. As previously calculated, at the intermediate state of the reaction, when the acetylene molecule is attached to the surface, the adsorption energy is of the order of −0.82 eV and −0.20 eV (measured with respect to the energy of the non interacting molecule-substrate system) for adsorption on top of boron and nitrogen atoms, respectively. After the hydrogen abstraction takes place, the system gains additional energy, resulting in adsorption energies of −1.52 eV and −1.30 eV, respectively. These results suggest that the chain reaction is energetically favorable. The calculated minimum energy path (MEP) for hydrogen abstraction shows very small energy barriers of the order of 5 meV and 22 meV for the reaction on top of boron and nitrogen atoms, respectively. Finally, the density of states (DOS) evolution study helps to understand the chain reaction mechanism.

Acetylene chain reaction on hydrogenated boron nitride monolayers

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Acknowledgments

G.H.C. acknowledges the financial support of VIEP-BUAP grant HECG-EXC16-1, CONACYT project ##223180, and Cuerpo Académico Física Computacional de la Materia Condensada (BUAP-CA-194). N.T. thanks CONACYT Project 281052 and DGAPA-UNAM project IN100516 for partial financial support. Calculations were performed in the DGTIC-UNAM supercomputing center, project LANCAD-UNAM-DGTIC-051, Instituto de Física BUAP and LNS-BUAP.

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Authors and Affiliations

  1. Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, C. P. 72570, Puebla, México

    R. Ponce-Pérez & Gregorio H. Cocoletzi

  2. Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Ensenada, Baja California, México

    Noboru Takeuchi

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  1. R. Ponce-Pérez
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  2. Gregorio H. Cocoletzi
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  3. Noboru Takeuchi
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Correspondence to R. Ponce-Pérez.

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Ponce-Pérez, R., Cocoletzi, G.H. & Takeuchi, N. Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study. J Mol Model 23, 359 (2017). https://doi.org/10.1007/s00894-017-3536-0

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