Theoretical investigation of the sensing performance of XCN and Y2S (X = H, Cl and Y = H, O) hazardous gases by pristine and decorated Be10O10 nanoring. A DFT Perspective

Abstract

HCN, ClCN, H₂S and SO₂ pose significant health risks to humans. The utilization of high-precision nanomaterials and nanosensors enables rapid detection of these gases, thereby facilitating timely preventive measures. This study aims to investigate the adsorption capabilities of both pristine and decorated Be₁₀O₁₀ nanorings for the adsorbtion of toxic gases, specifically HCN, ClCN, H₂S and SO_2, utilizing Density Functional Theory (DFT) calculations at the B3LYP/6–311 +  + G(d,p) level of theory. The results obtained from the optimized structures reveal the interaction of pristine and decorated Be₁₀O₁₀ nanorings with gas molecules, resulting in four conformations labeled A to D. In conformations A and B, Be₁₀O₁₀ interact through two active sites, namely oxygen (O) and beryllium (Be). The adsorption process in these conformations is characterized as physisorption due to weak nature interaction. To enhance the adsorption capacity, we decorated an magnesium (Mg) atom was incorporated into the Be₁₀O₁₀ nanoring, leading to the formation of conformations C and D. In conformation C, the Mg atom is situated between two Be atoms as Be-Mg-Be. In contrast, in conformation D, the Mg atom is localized between two O atoms as O-Mg-O. The adoption energy results indicate that the decorated nanorings exhibit significantly improved adsorption of gas molecules compared to pristine Be₁₀O₁₀. Furthermore, both conformations C and D demonstrate a greater tendency to adsorb SO₂ gas, whereas H₂S gas shows a lower tendency in both conformations. Future studies will focus on the experimental validation of these findings and the development of practical nanosensor devices for real-world applications.