• Journal of the Korean Chemical Society
• /
• v.64 no.6
• /
• pp.334-344
• /
• 2020

The adsorption of various atmospheric harmful gases (COx, NOx, SOx) on graphene-like Germanene 2D sheet was theoretically investigated using density functional theory(DFT) method. The structures were fully optimized at the B3LYP/cc-pvDZ and CAM-B3LYP/cc-pvDZ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The adsorptions of gases on the Germanene sheet were predicted to be a physisorption process for CO, CO2, NO, and SO2 gases but to be a chemisorption process for NO2, SO, and SO2 gases.

• Journal of the Korean Chemical Society
• /
• v.61 no.1
• /
• pp.16-24
• /
• 2017

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 $SO_x$.

• Journal of the Korean Society of Safety
• /
• v.23 no.5
• /
• pp.54-60
• /
• 2008

The objective of this study is to obtain the optimal process condition and the maximum decomposition efficiency by measuring the decomposition efficiency, electricity consumption, and voltage in accordance with the change of the process variables such as the frequency, maintaining time period, concentration, electrode material, thickness of the electrode, the number of windings of the electrode, and added materials etc. of the harmful atmospheric contamination gases such as NO, $NO_2$, and $SO_2$ etc. with the plasma which is generated by the discharging of the specially designed and manufactured $TiO_2$ catalysis reactor and SPCP reactor. The decomposition efficiency of the NO, the standard samples, is obtained with the plasma which is being generated by the discharge of the combination effect of the $TiO_2$ catalysis reactor and SPCP reactor with the variation of those process variables such as the frequency of the high voltage generator($5{\sim}50kHz$), maintaining time of the harmful gases($1{\sim}10.5sec$), initial concentration($100{\sim}1,000ppm$), the material of the electrode(W, Cu, Al), the thickness of the electrode(1, 2, 3mm), the number of the windings of the electrode(7, 9, 11turns), basic gases($N_2$, $O_2$, air), and the simulated gas($CO_2$) and the resulting substances are analyzed by utilizing FT-IR & GC.