Feasibility of nitrate adsorption from aqueous solution by nitrogen and oxygen-modified pine bark biochar: experimental and computational approach

Abstract

Efficient and economical wastewater treatment has presented itself as a global challenge. In this context, adsorption is one of the most effective methods to remove contaminants from wastewater. The present study evaluated the feasibility of chemically modified pine bark biochar’s nitrate adsorption ability. Pine bark biochar was modified with urea and sulfuric acid to remove nitrate from an aqueous solution. The physicochemical properties of the biochar samples, such as pH, pH at point of zero charges, surface atomic composition, surface morphology, and surface area, were evaluated. The equilibrium adsorption data were fitted to the Langmuir and Freundlich isotherm models. The kinetic data were fitted to different kinetic models (pseudo-first order, pseudo-second order, intraparticle diffusion, and Elovich). The adsorption data fitted well with the Langmuir and pseudo-first order models. The maximum nitrate adsorption capacity was found to be 1.548 mg g−1. Mass transfer studies were conducted to identify the rate-limiting step, values of the external mass transfer coefficient, and diffusion coefficient in the nitrate adsorption process by the modified biochar. The external mass transfer coefficients were in the range of 2.2 × 10–11–2.86 × 10–10 m s−1. The intraparticle diffusion coefficient ranged from 6.53 × 10–10 to 1.78 × 10–9 m2 s−1. The Biot number value less than 100 indicated that the adsorption was controlled by film diffusion. Interaction energies between nitrate ions and model biochar structures were calculated DFT-based quantum chemical software (Gaussian). The positive interaction energy values (2.3485–2.485 eV) suggested nitrate adsorption on model biochar structures was thermodynamically not feasible.Graphical