Abstract
We have investigated the interaction of a COS molecule with a SiC nanotube by means of density functional theory calculations. A carbon or silicon atom of the tube was replaced by an Ag atom, exploring its effect on the interaction. Replacing a carbon and a silicon atom by an Ag atom increases and decreases the adsorption energy, respectively. We found that the carbon doping by Ag atom makes the nanotube a potential chemical sensor to the gaseous COS molecules.
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Peyghan, A.A., Soleymanabadi, H. & Bagheri, Z. Theoretical study of carbonyl sulfide adsorption on Ag-doped SiC nanotubes. J IRAN CHEM SOC 12, 1071–1076 (2015). https://doi.org/10.1007/s13738-014-0567-7
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DOI: https://doi.org/10.1007/s13738-014-0567-7