Evaluation of the performance of zirconia-multiwalled carbon nanotube nanoheterostructures in adsorbing As(III) from potable water from the perspective of physical chemistry and chemical physics with a special emphasis on approximate site energy distribution.

Abstract

In this study, the performance of zirconia-multiwalled carbon-nanotube nanoheterostructure in adsorbing the highly toxic water-contaminant As(III) from water has been probed from the perspective of physical chemistry and chemical physics. The adsorbent found extremely efficient in adsorbing As(III) from potable water. Moreover, its ability to oxidize As(III) to As(V) in the aqueous solution has been evinced by the XPS studies. The values of the maximum adsorption capacities (qm) depend on the isotherm studied and in this study, no wonder different values of qm are obtained for different adsorption isotherms. The thermodynamic studies advocate the exothermic and spontaneous nature of the adsorption process. Calculation on density functional theory (DFT) also suggested the exothermic nature of the adsorption process. DFT calculation further revealed the role of the Zr-O and Zr-OH bridges in binding As(III) species on the zirconia surface. However, this study finds an adverse effect of visible light-irradiation on the adsorption process. Furthermore, this study propounds an approach to estimate the maximum solubility of As(III) in water combining the Cerofolini's condensation-approximation and Polanyi adsorption potential. Detailed analysis on the approximate adsorption site energy distribution (f(E*)) further finds an inconsistency in the formula used to estimate qm using f(E*), which underestimates qm. The inconsistency, for the very first time, has successfully been resolved by modifying the heterogeneity related parameter in f(E*).