Multi-stage adsorption of methyl orange on the nitrogen-rich biomass-derived carbon adsorbent: DFT and MD evaluation

Dyes that are released into the environment may have negative effects on living organisms. To address this issue, a biomass-derived carbon adsorbent made from Enteromorpha was tested for its ability to remove methyl orange (MO) from wastewater. The adsorbent was found to be effective in removing MO, with a 1:4 impregnation ratio producing an adsorbent that could remove 96.34% of MO from a 200 mg/L solution using only 0.1 g of adsorbent. At higher concentrations, the adsorption capacity increased up to 269.58 mg/g. Through molecular dynamics simulations, it was discovered that after mono-layer adsorption reached saturation, the remaining MO molecules in solution formed hydrogen bonds with the adsorbed MO, which led to further aggregation on the adsorbent surface and increased adsorption capacity. Additionally, theoretical investigations revealed that the adsorption energy of anionic dyes increased with Nitrogen-doped carbon materials, with the pyrrolic-N site having the highest adsorption energy for MO. The carbon material derived from Enteromorpha showed promise in treating wastewater containing anionic dyes, thanks to its high adsorption capacity and strong electrostatic interaction with the sulfonic acid groups of MO.