Effects of Different Hydrogenation Regimes on Mechanical Properties of h-BN: A Reactive Force Field Study

Rajesh Kumar, Pierre Mertiny, Avinash Parashar

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This article describes molecular dynamics based simulations, which were performed to investigate the effects of different hydrogenation regimes on the mechanical properties of boron nitride nanosheets (h-BN). The reaction force field (ReaxFF) was used as the interatomic potential to capture atomistic interactions. Separate atomistic models were developed for pristine, semihydrogenated (hydrogen is attached either to boron or nitrogen) and fully hydrogenated h-BN (hydrogen is attached to both boron and nitrogen). The radial distribution function was used to study the structural integrity and stability of both pristine and hydrogenated structures. The simulations predicted an improvement in stability and integrity of the atomistic structures under the influence of hydrogenation compared to pristine h-BN. The semihydrogenated structure in which hydrogen was attached only to nitrogen was found to be the least stable configuration, while the fully hydrogenated structure was the most stable. Furthermore, the selective hydrogenation of h-BN nanosheets was studied with respect to tailoring the mechanical behavior of h-BN nanosheets. With applied strain the hydrogen atom shifts its role from hydrogen bond acceptor to donor, which increases the toughness of semihydrogenated h-BN nanosheets.

Original languageEnglish
Pages (from-to)21932-21938
Number of pages7
JournalJournal of Physical Chemistry C
Issue number38
StatePublished - 29 Sep 2016
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.


This work is supported by the Indian Institute of Technology Roorkee, (Grant No. MID/FIG/100667) and Department of Science and Technology (SR/NM/NS-1469/2014), India.

FundersFunder number
Department of Science and Technology, Ministry of Science and Technology, IndiaSR/NM/NS-1469/2014
Indian Institute of Technology RoorkeeMID/FIG/100667


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