Two-dimensional MXene for efficient arsenic removal from aqueous solutions: experimental and molecular dynamics simulation
Ahmad Kayvani Fard, Tarik Rhadfi, Gordon McKay, Yehia Manawi, Віктор Кочкодан, One‐Sun Lee, Muataz Ali Atieh
Abstract
ABSTRACT MXene as a new type of metal carbide was used as a nanoadsorbent for the removal of toxic arsenic species from water. It was prepared by etching the Ti 3 C 2 Al powders in HF solution. The final product was (2D) titanium carbide nanosheet. The prepared MXene exhibited high sorption capacities and fast kinetics for As(III) removal from water. It provided an efficient removal performance for As(III) with a capacity of 2.8 mg/g, higher than most of the commercial adsorbents. The residual concentration of As in water is far below the standard limit set by World Health Organization for drinking water at 10 μg/L. Using steered molecular dynamics simulation, the global minimum energy between arsenic and MXene surface was found to be of 7.1 kJ/mol. The arsenic adsorption data with MXene fits very well the pseudo-second-order model with a coefficient of determination being close to unity. The second-order rate constant was (k 2 ) found to be 25.38 g/mgh and adsorption capacity was found to be 0.241 mg/g. Furthermore, MXene nanosheets were also discovered to remove other contaminants, such as Cr(VI), Ba(II) and Pb(II) from water. These significantly expand the potential applications of 2D Ti 3 C 2 T x nanosheets in water treatment due to their well-defined morphology, which holds promising industrial advantages.