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http://dx.doi.org/10.5012/jkcs.2017.61.1.16

Theoretical Investigation for the Adsorption of Various Gases (COx, NOx, SOx) on the BN and AlN Sheets  

Kim, Sung-Hyun (Department of Chemistry, Hannam University)
Kim, Baek-Jin (Department of Chemistry, Hannam University)
Shin, Chang-Ho (KT&G Central Research Institute)
Kim, Seung-Joon (Department of Chemistry, Hannam University)
Publication Information
Journal of the Korean Chemical Society / v.61, no.1, 2017 , pp. 16-24 More about this Journal
Abstract
The adsorption of various atmospheric harmful gases ($CO_x$, $NO_x$, $SO_x$) 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 $CO_x$ and $NO_x$ but to be a chemisorption process for $SO_x$.
Keywords
BN sheet; AlN sheet; DFT; Atmospheric harmful gases (COx, NOx, SOx);
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