DFT study of H2S gas adsorption on BC2NNT and Si-SWCNT

As we know, some of the human activities affect the environment, for instance, one of theconsequences of the industrial development is the increase of the pollutants like H2S gaswhich is a major threat to human health [1], so the adsorption and detection of this gas have agreat importance.About 25 years have passed since Iijima introduced carbon nanotubes (CNTs) to the scienceworld [2] and nowadays one of the most striking features of Single-Walled CarbonNanotubes (SWCNTs) is that their ability to adsorption of gases (specially of H2S) due totheir high sensitivity, small size and low working temperature [3], so that they are used in gassensors[4]. Substituting a C atom on CNTs with other elements such as B, N, etc. can tunetheir electronic properties efficiently and lead to novel applications [5]. The most stableCNTs have been known as hexagonal BC2N ones (BC2NNT). In this work, density functionaltheory (DFT) calculations were used to study the H2S adsorption on two types of nanotubes;BC2NNT and Si-doped (8,0) SWCNT based on the energetic, geometric and electronicstructures and then the HOMO and LUMO values were calculated in the adsorption processon both mentioned nanotubes.