Facilitating effect of heavy metals on di(2-ethylhexyl) phthalate adsorption in soil: New evidence from adsorption experiment data and quantum chemical simulation

In terms of researching and treating farmland pollution, interactions between organic and inorganic pollutants are very important aspects. Herein, the effects of heavy metals on di(2-ethylhexyl) phthalate (DEHP) adsorption in soil were investigated. The presence of Cd2+/Cu2+ increased the adsorption capacity of DEHP (>23%) in a nonlinear manner. Fourier transform infrared spectroscopy revealed that the stretching vibration of soil functional groups changed under different pollution combinations, while quantum chemical simulation, including an independent gradient model and localized orbital locator, proved that outer-orbital complexes could be formed by electrostatic interaction between Cd2+/Cu2+ and DEHP. The electron transfer process was analyzed by charge decomposition analyses, and these, combined with bond critical point analyses, revealed that metal ions reduced DEHP stability. The binding energy and binding free energy of different combinations were calculated and analyzed, using the key soil organic matter (SOM) information obtained through pyrolysis gas chromatography mass spectrometry. This effectively explained the adsorption behavior, and showed that SOM polar functional groups played an important role in the effect of heavy metals on DEHP adsorption. The study described here has provided a new basis for understanding the multiple interactions, acaimulation, and transformation of pollutants in the soil. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study investigated the effects of heavy metals on the adsorption of DEHP in soil, showing that Cd2+/Cu2+ non-linearly increased the adsorption capacity of DEHP and revealed mechanisms of vibration changes in functional groups and the formation of outer-orbital complexes. Quantum chemical simulation and analysis of binding energy and free energy provided insights into the impact of heavy metals on DEHP adsorption.