Investigation and Study of Adsorption Properties of H2S on Carbon Nanotube (8, 0) (SWCNT) Using Density Functional Theory Calculation
An important application of gas sensors is in the measurement of air pollutants, concentrations of which are usually in the low ppb range. It is currently not easy to obtain good sensitivity and selectivity to certain polluting gases using semiconductor gas sensors. Based on the density functional theory (DFT) adsorption properties of H2S molecule on nanotube (8, 0) (SWCNT) at various positions (top, bridge and central sites) we investigated geometry optimizations and vibrational frequencies of them were carried out at B3LYP method of theory with LANL2DZ for S element and 6-31G basis sets using Gaussian 98 suites of program (Figs. 1 and 2). Their thermodynamic properties were estimated. We have also investigated the total electronic properties, HOMO, LUMO and energy gap for the nanotube (8, 0) (SWCNT) with H2S. The results showed the nanotube (8, 0) (SWCNT) can be a good adsorbent H2S molecule.
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Document Type: Research Article
Publication date: November 1, 2013
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