Detection of hydrogen fluoride (HF) gas by Mg₁₂O₁₁-X (X = S, P, N, and B) nanosurfaces

In this paper, using the density functional theory (DFT) at the B3LYP/6-311++G (d, p) level of theory, the effectiveness and abilities of Mg₁₂O₁₂ doped with B, N, P and S as adsorbents: Mg₁₂O₁₁S, Mg₁₂O₁₁N, Mg₁₂O₁₁P, and Mg₁₂O₁₁B for HF gas was investigated using the frontier molecular orbital, natural bond orbital, density of state, adsorption energy and topology analysis. From our results for adsorption energies, all calculated E_ads for various modifications are negative which is an indication of the surfaces potential to adsorbed HF gas molecule. Nonetheless, the highest E_ads was observed at HF-Mg₁₂O₁₁S with -42.06 kJ/mol while the lowest was observed at HF-Mg₁₂O₁₂ with E_ads of -8.78 kJ/mol. The total density of state (DOS) analysis also shows that, the doping of heteroatoms on Mg₁₂O₁₂ surface decreases the HOMO, LUMO band gap, and therefore, has a significant influence on the electronic properties of the surfaces. Also, Mg₁₂O₁₁S was observed with the highest adsorption energy of -42.06 kj/mol compared to other surfaces. The Mg₁₂O₁₁S adsorption potentials are supported by other findings. Therefore, Mg₁₂O₁₁S shows considerably more potential than others for the adsorption of HF molecule.