Hierarchical Porous Magnesium Oxide (Hr-MgO) Microspheres for Adsorption of an Organophosphate Pesticide: Kinetics, Isotherm, Thermodynamics, and DFT Studies.

In this study, hierarchical porous magnesium oxide (Hr-MgO) microspheres have been fabricated from a hydromagnesite precursor via a facile precipitation method followed by calcination. The Hr-MgO microspheres consist of several nanosheet building blocks that generate a flowerlike architecture. Chlorpyrifos (CPF), a persistent organic pollutant, has been chosen as a model organophosphate pesticide to determine the adsorptive capacities of the fabricated Hr-MgO. The equilibrium adsorption data fits well with the Langmuir isotherm model, showing a maximum adsorption capacity of 3974 mg g-1 , which is the highest value to date. Both kinetic as well as thermodynamic parameters reveal the spontaneous, exothermic, and pseudo-second-order nature of the adsorption process due to chemisorption between the pesticide and the adsorbent. Density functional theory studies suggest the importance of hydroxylation on the MgO surface for the successful destructive adsorption, which takes place via the cleavage of S═P and Cl-C bonds resulting in the fragmentation of CPF, which is in good agreement with Fourier transform infrared and mass spectrometric studies. The present study shows the potential use of hierarchically structured porous MgO microspheres as an efficient adsorbent for the removal of CPF pollutant.