Combined experimental and molecular simulation investigation of dodecylamine adsorption onto MIL-100(Fe) for wastewater treatment

Dodecylamine, which derives from organic synthesis or mineral flotation, prohibits the recycling and discharge of wastewater. In this research, a kind of metal-organic framework, MIL-100(Fe), was synthesized for the removal of dodecylamine from wastewater at room temperature. The structure of MIL-100(Fe) was investigated based on the XRD, SEM, XPS and FTIR measurements. The capture mechanism of dodecylamine by MIL-100(Fe) was deeply explored by experiments and molecular simulations at both macro and micro levels. Zeta potential analysis showed electrostatic attraction was one of the main driving forces for dodecylamine adsorption on MIL-100(Fe). The adsorption of dodecylamine could be illustrated by pseudo-second-order model and Langmuir adsorption model, with a monolayer adsorption capacity for dodecylamine reaching 70.47 mg/g. The molecular dynamics simulation results indicate that coordination interaction and hydrogen bonding also played important roles in dodecylamine capture by MIL-100(Fe). Besides, MIL-100(Fe) presented excellent regeneration property and stability. Thus, MIL-100(Fe) is a potential adsorbent for the highly efficient removal of dodecylamine from wastewater.