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Kroes JM, Fasolino A, Katsnelson MI. Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride. Phys Chem Chem Phys. 2016;18(28):19359-67doi: 10.1039/c6cp01018k.
Kroes, J. M., Fasolino, A., & Katsnelson, M. I. (2016). Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride. Physical chemistry chemical physics : PCCP, 18(28), 19359-67. https://doi.org/10.1039/c6cp01018k
Kroes, J M H, et al. "Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride." Physical chemistry chemical physics : PCCP vol. 18,28 (2016): 19359-67. doi: https://doi.org/10.1039/c6cp01018k
Kroes JM, Fasolino A, Katsnelson MI. Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride. Phys Chem Chem Phys. 2016 Jul 28;18(28):19359-67. doi: 10.1039/c6cp01018k. Epub 2016 Jul 04. PMID: 27374816.
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Phys Chem Chem Phys. 2016 Jul 28;18(28):19359-67. doi: 10.1039/c6cp01018k. Epub 2016 Jul 04.

Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride.

Physical chemistry chemical physics : PCCP

J M H Kroes, A Fasolino, M I Katsnelson

Affiliations

  1. Radboud University, Institute for Molecules and Materials, Heijendaalseweg 135, 6525 AJ Nijmegen, The Netherlands. [email protected].

PMID: 27374816 DOI: 10.1039/c6cp01018k

Abstract

We study hydrogen chemisorption at full coverage and low concentrations on hexagonal boron nitride (h-BN). Chemisorption trends reveal the complex nature of hydrogenation. Barriers for diffusion are found to be significantly altered by the presence of additional H atoms. Moreover, the presence of a Stone-Wales defect may dramatically enhance the bond strength of H to the h-BN surface. These findings provide new insights to understand and characterize hydrogenated boron nitride.

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