Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight

We ascertained the structural firmness of β-antimonene nanotube and studied the adsorption behaviour of sulfadimethoxine (SM) and tetracycline (TC) molecules on the base substrate using density functional theory (DFT) with B86LYP-D3 level of theory. Significantly, β-antimonene nanotube displays a semiconducting character with an energy band-gap of 0.263 eV. The three dissimilar preferential adsorption sites namely, bride-, hollow-, tube-inner site of SM and TC molecules on β-antimonene nanotube were investigated using average band gap changes, Bader charge transfer along with adsorption energy. Further, the calculated adsorption energy for preferential adsorption sites is noticed to be in the scope of −0.813 eV to −3.752 eV signifying to physisorption and chemisorption form of interaction on β-antimonene nanotube. The inclusive outcome recommends that β-antimonene nanotube can be deployed as a chemi-resistive sensor to sense and remove SM and TC molecules from the contaminated aqueous medium.