Assessing the sensing performance of a decorated B22 nanocluster for SO2 gas detection: an in silico study

Abstract

This study utilized DFT calculations to evaluate the interaction between SO₂ gas and the surface of a B₂₂ nanocluster decorated with Sc and Ti atoms as a chemical sensor. The optimized and electronic characteristics of pristine B₂₂ and SO₂ gas revealed that the pristine B₂₂ was not a good candidate for sensing SO₂ gas, and its electrical properties were not significantly altered. To improve the sensing properties of the B₂₂ nanocluster, a decoration strategy was employed using Sc and Ti atoms. The results demonstrated that promising outcomes were achieved by decorating the B₂₂ nanocluster with these metal atoms. After full optimization, two stable configurations were obtained between SO₂ gas and the M/B₂₂ structure; S7 (resulting from the interaction between Sc/B₂₂ and SO₂ gas) and S8 (resulting from the interaction between Ti/B₂₂ and SO₂ gas), with E_ads values of −24.89 and −22.45 kcal/mol using the PBE/6-311G(d) level of theory, respectively. The electronic properties of the M/B₂₂ structure were significantly altered after the adsorption of the SO₂ molecule. The energy gap between HOMO and LUMO orbitals of S7 and S8 configurations was changed, which could be used as a chemical signal. Ultimately, we concluded that the M/B₂₂ structure decorated with Sc and Ti atoms could be a potential sensor for the detection of SO₂ gas.