RES³T - Rossendorf Expert System for Surface and Sorption Thermodynamics

Show Detailed Complexation Query Results


Surface Complex Formation Data:

Mineral: Goethite
Reference: RHV07
SCM Type: ES - Extended Stern
Ligand: PO4<3-> - phosphate
Site Type: »Fe-singly
Equation: »Fe-OH<0.5-> + PO4<3-> + Na<1+> + 2 H<1+>  ⇔  »Fe-O<0.22->-PO2(OH)<1.28->-Na<1+> + H2O
LogK: 27.87 ± 0.02         LogK2.31 nm−2 (SSD-normalized):   27.94
Experiment: Batch Sorption Experiments
Ionic Strength: NaNO3
pH Range: 3.5 - 11.5
Ligand Concentration Range: 4E-4; 5E-4; 4E-4 - 8E-4 mol/L
Fit Method: Unknown
Comment: Fitted Affinity Constants of Adsorbed Phosphate Complexes Derived by Fitting the Adsorption Data of Figures 1, 2, and 5 {goethite (SA = 96.4 m²/g) systems of Rietra et al. [39] with initial 0.5 mM PO4 for three goethite concentrations (2.5, 5.0, and 10 g/L) and two levels of ionic strength, I = 0.01 and 0.1 M NaNO3} (N = 396 Data Points) Using CD Values Derived from MO/DFT-Optimized Geometries and Corrected for Dipole Orientation; S/L ratio = 3 g/L (0.4 mM ini. PO4 conc., <0.001, 0.05, 0.10, 0.30, 0.40, 0.50 M NaNO3); S/L ratio = 3 - 9 g/L (0.4 - 0.8 mM ini. PO4 conc., 0.5 M NaNO3); »Fe-OH<0.5-> + PO4<3-> + Na<1+> +2 H<1+> = »Fe-O<-1+Δz0>-PO2(OH)<Δz1>-Na<Δz2> + 2 H2O, Δz0 = 0.28, Δz1 = -1.28, Δz2 = 1)
 
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