Density Functional Theory Modeling of Detoxification Processing of Chrome Industry Effluents: Chemisorptive Elimination of Chromium Ions over Boron Nitride

Abstract

Chemicals with chromium metal are very popular. Chromium ions are present in industrial effluents. Chromium ions are poisonous. Hexavalent chromium is 100 times more poisonous than trivalent chromium ions. Various materials and methods are analyzed for removing these ions from effluents. Adsorptive elimination of chromium ions onto porous sites of boron nitrides is theoretically analyzed. Density functional theory simulation is used to adsorption energy and removal efficiency. Online software is used to obtain the adsorption energy. Analysis of the adsorption process is done over a range of adsorption temperatures, time duration of adsorption, and pH ranging from acidic to alkaline. In short, the detoxification of effluent water by chromium ions removal is optimum for the temperature of 30°C, pH 6, and time of 5hours. Adsorptive Removal of chromium ions from wastewater by boron nitride/cadmium aluminate composite, and hexagonal boron nitride/magnetite nano-composites is still better. The maximum capacity is 200mg/g at a temperature of 50°C.