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KMID : 1059520170610010016
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Journal of the Korean Chemical Society
2017 Volume.61 No. 1 p.16 ~ p.24
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Theoretical Investigation for the Adsorption of Various Gases (COx, NOx, SOx) on the BN and AlN Sheets
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Kim Sung-Hyun
Kim Baek-Jin
Shin Chang-Ho
Kim Seung-Joon
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Abstract
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The adsorption of various atmospheric harmful gases (COx, NOx, SOx) on graphene-like boron nitride(BN) and aluminum nitride(AlN) sheets was theoretically investigated using density functional theory (DFT) and MP2 methods. The structures were fully optimized at the B3LYP/6-31G** and CAM-B3LYP/ 6-31G** levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the CAM-B3LYP/6-31G** optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error (BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorption process and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for COx and NOx but to be a chemisorption process for SOx.
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KEYWORD
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BN sheet, AlN sheet, DFT, Atmospheric harmful gases (COx, NOx, SOx)
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