Two-dimensional antimonene as a potential candidate for dioxin capture

Among the serious environmental problems that attracted much attention from the broader public is the high toxicity of dioxins. Considerable efforts have been made to develop techniques and materials that could help in their efficient removal from the environment. Due to its high specific surface area and numerous active sites, outstanding structural and electronic proper- ties antimonene is considered for a variety of potential applications in different fields such as energy storage, electrocatalysis, and biomedicine. The present study adds to this portfolio by suggesting antimonene as a promising candidate for dioxin capture. Using density functional theory (DFT) calculations, we studied the adsorption of 2, 3, 7, 8-tetrachlorodibenzo-p-dioxin (TCDD) on pristine as well as Ca-, Ti-, and Ni-doped antimonene. Three configurations of the adsorption of TCDD on antimonene were analyzed. The results obtained from calculating ad- sorption energies, charge transfer, charge density differences, and densities of states (DOS) give evidence that antimonene outperforms other nanomaterials that have been previously suggested for dioxin capture applications. Therefore, we propose these substrates (i.e., pristine and doped antimonene) as potential capture agents for removing such toxic organic pollutants.