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http://dx.doi.org/10.5012/jkcs.2020.64.6.334

Theoretical Investigation for the Adsorption of Atmospheric Harmful Gases on the Germanene Sheet  

Seo, Hyun-Il (Department of Chemistry, HanNam University)
Kim, DongHyun (Department of Chemistry, HanNam University)
Baek, SooJin (Department of Chemistry, HanNam University)
Shin, ChangHo (KT&G Central Research Institute)
Kim, SeungJoon (Department of Chemistry, HanNam University)
Publication Information
Journal of the Korean Chemical Society / v.64, no.6, 2020 , pp. 334-344 More about this Journal
Abstract
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.
Keywords
Germanene sheet; DFT; Atmospheric harmful gases($CO_x$, $NO_x$, $SO_x$);
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