title: Adsorption of sodium diclofenac on graphene: a combined experimental and theoretical study.
abstract: The interactions of sodium diclofenac drug (s-DCF) with different graphene species were investigated using both first principles calculations based on Density Functional Theory (DFT) and adsorption experiments. Through batch adsorption experiments, it was found that rGO was a good adsorbent for removing the s-DCF drug from aqueous solutions. The general-order kinetic model shows the best fit to the experimental data compared with pseudo-first order and pseudo-second order kinetic adsorption models. The equilibrium data (at 25 °C) were fitted to the Liu isotherm model. The maximum sorption capacity for adsorption of the s-DCF drug was 59.67 mg g(-1) for rGO. The s-DCF adsorption onto pristine graphene, graphene with a vacancy, reduced oxide graphene (rGO) and functionalized graphene nanoribbons were simulated providing a good understanding of the adsorption process of this molecule on graphene-family surfaces. The results predict a physisorption regime in all cases. Based on these results, the ab initio calculations and the adsorption experiments point out that the graphene-family are promising materials for extracting s-DCF from wastewater effluents.
authors.affiliation: Technological Sciences Area, UNIFRA, Santa Maria, RS, Brazil. ivanazanella@gmail.com.
authors.forename: I M
authors.initials: IM
authors.lastname: Jauris
authors.forename: C F
authors.initials: CF
authors.lastname: Matos
authors.forename: C
authors.initials: C
authors.lastname: Saucier
authors.forename: E C
authors.initials: EC
authors.lastname: Lima
authors.forename: A J G
authors.initials: AJ
authors.lastname: Zarbin
authors.forename: S B
authors.initials: SB
authors.lastname: Fagan
authors.forename: F M
authors.initials: FM
authors.lastname: Machado
authors.forename: I
authors.initials: I
authors.lastname: Zanella
mesh_terms: D000327:Adsorption; D004008:Diclofenac / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D007700:Kinetics; D008855:Microscopy, Electron, Scanning; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D013818:Thermogravimetry
chemical_list: D004008:Diclofenac; D006108:Graphite