RESUMEN
Two clay minerals, kaolinite (Kaol) and montmorillonite (Mt) with different crystal structures were chosen to investigate the comparative adsorption of 2-phosphonobutane-1,2,4-tricarboxylic acid (PBTC) through batch control experiments and theoretical studies. The systematical isotherm and kinetic studies agreed with Langmuir model and pseudo-second-order model, confirming a monolayer and chemisorption interaction process, respectively. The maximum removal capacities of Kaol and Mt for PBTC were 72.297 mg/g and 121.163 mg/g at pH=3.0 and T=298 K, respectively. Furthermore, the adsorption mechanisms were investigated by molecular dynamic (MD) simulations and density functional theory (DFT). The Interface force field (IFF) was firstly introduced into Materials Studio package to explore the microscopic mechanism of clay mineral interface. The dynamics behaviors verified that the oxygen (O) atom of carboxyl group has stronger affinity at the external surface of Mt, which consistent with the experimental data well. For DFT calculations, quantitative analysis around molecular van der Waals (vdW) surface was adopted to predict reactive sites for the electrophilic reaction. Independent Gradient Model (IGM) and Hirshfeld surface analyses in Multiwfn indicated that the high adsorption effect mainly attributes to hydrogen bond action. These findings improve our ability to explore the related properties occurring at the interface of different clay minerals.
RESUMEN
Mesoporous CuS nanospheres (CuS-NS) decorated reduced graphene oxide (rGO) aerogel composite (3D CuS-NS/rGO) was prepared by chemical reduction process and used for the synergistic removal of Cr(VI) and cationic dyes. The porosity of the as prepared samples was determined by Bruner-Emmet-Teller (BET) surface Area. Structural and morphological properties were studied by Scanning electron microscopy (SEM) and Transmission electron microscope (TEM). These analysis revealed that the as obtained hybrid CuS-NS/rGO composite with three dimensional (3D) structure was composed of mesoporous CuS nanospheres clearly induced onto the interconnected network of rGO sheets. The photocatalytic performance of 3D CuS-NS/rGO composites was studied against the reduction of Cr(VI) and degradation of cationic dyes (MB and RhB) under visible light spectrum. Excellent photocatalytic performance was observed with 3D CuS/rGO hybrid composites as compared to the as prepared CuS nanospheres. This high photocatalytic activity was attributed to the efficient charge transfer from the mesoporous CuS nanospheres to nanosheets of rGO, which was confirmed by UV-Vis spectrometry (UV-Vis). Electrical conductivity of the prepared samples was also investigated using electrochemical impedance spectroscopy (EIS). Additionally, the as prepared hybrid composites was easy to recycle by using simple tweezers and can be a best candidate for industrial applications.