An advanced combination of density functional theory simulations and statistical physics modeling in the unveiling and prediction of adsorption mechanisms of 2,4-D pesticide to activated carbon
Yasmin Vieira, C Schnorr, Ana Carolina Ferreira Piazzi, Matias S. Netto, William M. Piccini, Dison S.P. Franco, Evandro S. Mallmann, Jordana Georgin, Luís F.O. Silva, Guilherme Luiz Dotto
Topics & Concepts
AdsorptionMonolayerDensity functional theoryChemistryMoleculeComputational chemistryExothermic reactionMaterials scienceThermodynamicsPhysical chemistryNanotechnologyPhysicsOrganic chemistrynanoparticles nucleation surface interactionsGraphene research and applicationsMolecular Junctions and Nanostructures