The different adsorption mechanism of methane molecule onto a boron nitride and a graphene flakes

Journal Article · Tue Oct 21 04:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4898336· OSTI ID:22305818

Seyed-Talebi, Seyedeh Mozhgan ^[1]

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1. Shahid Chamran University, Golestan boulevard, Ahvaz, Khouzestan (Iran, Islamic Republic of)

Graphene and single layer hexagonal boron-nitride are two newly discovered 2D materials with wonderful physical properties. Using density functional theory, we study the adsorption mechanism of a methane molecule over a hexagonal flake of single layer hexagonal boron-nitride (h-BN) and compare the results with those of graphene. We found that independent of the used functional in our ab-initio calculations, the adsorption energy in the h-BN flake is larger than that for graphene. Despite of the adsorption energy profile of methane over a graphene flake, we show that there is a long range behavior beyond minimum energy in the adsorption energy of methane over h-BN flake. This result reveals the higher sensitivity of h-BN sheet to the adsorption of a typical closed shell molecule with respect to graphene. The latter gives insight in the recent experiments of graphene over hexagonal boron nitride.

• OSTI ID: 22305818
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 15 Vol. 116; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
BORON NITRIDES
DENSITY FUNCTIONAL METHOD
GRAPHENE
METHANE
MOLECULES
PHYSICAL PROPERTIES
SENSITIVITY