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

Vessally, Esmail; Musavi, Seyed Omid; Amini, Issa; Najafi, Ezzatollah; Poor Heravi, Mohammad Reza

doi:10.30492/ijcce.2023.1974192.5734

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

Document Type : Research Article

Authors

Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN

10.30492/ijcce.2023.1974192.5734

Abstract

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 E_ads= -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.

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