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Toxic gas molecules
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The adsorption of toxic gas molecules on Xenes (X = Si, Ge, Sn) has been studied by density functional theory (DFT). The optimized adsorption site of the adsorbates (CO, CO2, NO2) on Xenes (X = Si, Ge, Sn), the corresponding adsorption energies, band gap, band structure, and density of states of silicene, germanene, and stanene are discussed.
15p
visharma
20-10-2023
6
2
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"Germanene as potential material for sensor of toxic gases CO2, SO2, and CH4: A DFT study" show that gases of CO2, SO2, and CH4 are physically adsorbed on germanene via a charge transfer mechanism. The physisorption of these gas molecules on germanene opens a band gap at the Dirac point of germanene. The different adsorption behaviors of gas molecules on germanene provide a feasible way to extend germanene for gas sensors.
12p
lieuyeuyeu18
23-12-2022
10
4
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Formaldehyde (FA, CH2 O) is one of the toxic volatile organic compounds that cause harmful effects on the human body. In this work, the interaction of FA gas with metal phthalocyanine (MPc) molecules was studied by employing density functional theory calculations. A variety of [MPc]a (M = Sc, Ti, and V; a = –1, 0, and +1) complexes were studied, and the electronic properties, interaction energies, and charge transfer properties of all of the studied molecules were systematically discussed.
13p
tudichquannguyet
29-11-2021
6
1
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In this study, the adsorption configuration, adsorption energy of toxic gas molecules (CO, NO, CO2, NH3, and NO2) on B12 – borophene was investigated by first – principle calculations using three van der Waals correlation functionals: RevPBE-vdW, optPBE-vdW, and vdW-DF2.
65p
closefriend03
13-10-2021
19
3
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