Activated carbon from macauba endocarp (Acrocomia aculeate) for removal of atrazine: Experimental and theoretical investigation using descriptors based on DFT

In this work the properties of activated carbon obtained from macauba endocarp were evaluated, an agro-industrial waste widely produced in Brazil. This material was applied to remove herbicide atrazine, emerging pollutant. The biochar it by vacuum pyrolysis (temperatures 400 °C and 600 °C; heating rates 10 50 min?1) with K2CO3. characterizations materials performed elemental analysis (CNHO), immediate analysis, TG/DTG, density, FTIR, DRX, SEM surface area N2 adsorption desorption method. Chemical reactivity atrazine molecule investigated using DFT-based descriptors. For kinetic profile mechanism proposal, rate equations pseudo-first-order, pseudo-second-order intraparticle diffusion considered. Activated carbons showed a typical amorphous structure, increase porous cavity after chemical activation process. Surface areas 951–1002.5 m2 g?1 pores range 1.70–2.67 nm. high affinity 90–98% removal percentage. quantum parameters calculated energy HOMO (EH = ?6.4649) LUMO (EL ?0.4558) orbitals, global hardness (? 3.0045), potential (? 3.4603) electrophilicity index (? 1.9926). study, model more predictive tests. These results suggest that is efficient removal, addition being strategy for waste.