In Silico Study of Sensing Performance Functionalized and Decorated Nanocone Toward H2S Gas

DFT studies were performed to evaluate the interaction between the H2S gas and the surface of a Carbon NanoCone (CNC) decorated with a boron atom as a chemical sensor. The optimized and electronic characteristics of pristine CNC, H2S gas, A and B configurations showed that the pristine CNC wasn’t a good candidate to sense the H2S gas and consequently, its electrical properties are changed insignificantly. To improve the properties of the CNC, several strategies were tried: functionalizing by pyridinol (Pyr) and pyridinol oxide (PyrO) and decorated with metals (M= B, Al, Ga, Mg, and Sc). The obtained data demonstrated that promising results were obtained by decorating the CNC with a boron atom. After full optimization, we achieved two stable configurations between the H2S gas and CNC/B structure (C and D configurations) with Eads= -10.16 and -11.36 kcal/mol using B3LYP/6-311+G(d) level of theory, respectively. The electronic properties of the CNC/B structure are meaningfully changed after the H2S molecule is adsorbed. According to the calculation, the energy gap between HOMO and LUMO orbitals of C and D configurations is decreased which could be applied to a chemical signal. Eventually, we concluded that the CNC/B structure could be a potential sensor for the detection of H2S gas, and decorated with boron atoms is a promising strategy.