أعرض في EDS

Rapid communication: Permeability of hydrogen in two-dimensional graphene and hexagonal boron nitride sheets

التفاصيل البيبلوغرافية
العنوان: Rapid communication: Permeability of hydrogen in two-dimensional graphene and hexagonal boron nitride sheets
المؤلفون: Ankit Kumar, Nirat Ray, Varun Gupta
المصدر: Pramana. 91
بيانات النشر: Springer Science and Business Media LLC, 2018.
سنة النشر: 2018
مصطلحات موضوعية: Materials science, Hydrogen, Graphene, General Physics and Astronomy, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Ring (chemistry), 01 natural sciences, 0104 chemical sciences, law.invention, chemistry, Physisorption, Chemisorption, law, Chemical physics, Monolayer, Density functional theory, 0210 nano-technology, Quantum tunnelling
الوصف: We study the permeability of atomic hydrogen in monolayer hexagonal boron nitride (h-BN) and graphene using first-principles density functional theory-based simulations. For the specific cases of physisorption and chemisorption, barrier heights are calculated using the nudged elastic band approach. We find that the barrier potential for physisorption through the ring is lower for graphene than for h-BN. In the case of chemisorption, we have studied three specific cases where the H atom passes through by making bonds with the atoms at different sites in the ring. The chemisorption barrier height for graphene is found to be, in general, higher than that of h-BN. We conclude that the dominant mechanism of tunnelling through the graphene sheet and h-BN sheets would be physisorption and chemisorption, respectively.
تدمد: 0973-7111
0304-4289
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9b3ecd6585955c649820b77c67343c51
https://doi.org/10.1007/s12043-018-1638-6
حقوق: CLOSED
رقم الأكسشن: edsair.doi...........9b3ecd6585955c649820b77c67343c51
قاعدة البيانات: OpenAIRE
الوصف
تدمد:09737111
03044289