The interaction of calcium, magnesium, lead, and cadmium cations with acidic/basic oxygen-containing groups on biochar surface: a DFT study.

Abstract

Biochar is a carbon-rich substance that has excellent adsorptive properties due to its porous structure, large surface area, and variable surface composition. By changing the functional groups present in biochar, the absorptivity of substances to the biochar can be modified. Calcium (Ca) and magnesium (Mg) are the major cations responsible for water hardness. Lead (Pb) and cadmium (Cd) are the major hazardous metal ions released into the water by industries. All these ions have various negativ