Mechanistic insights and steric interpretations through statistical physics modelling and density functional theory calculations for the adsorption of the pesticides atrazine and diuron by Hovenia dulcis biochar
Yasmin Vieira, Juliano Pereira Silveira, Guilherme Luiz Dotto, Salah Knani, Julien Vieillard, Jordana Georgin, Dison S.P. Franco, Éder C. Lima
Topics & Concepts
AdsorptionDensity functional theoryChemistryMoleculeAtrazineComputational chemistryNatural bond orbitalChemical physicsPhysical chemistryOrganic chemistryPesticideAgronomyBiologyClay minerals and soil interactionsAdsorption and biosorption for pollutant removalAnalytical chemistry methods development