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• W2891475161 abstract "Abstract The development of predictive tools capable of simulating adsorption behavior on goethite (α-FeOOH) surfaces has evolved over the past several decades. Recent research has focused on capturing the variation of surface reactivity and adsorption behavior for different preparations of synthetic goethites. In this research, an approach to estimate modeling parameters based on the specific surface area (SSA) of goethites was established and combined with a Charge Distribution – Multi-site Complexation (CD-MUSIC) surface complexation model. It was assumed that differences in crystal face contributions (CFC), inner-Helmholtz capacitances (C1), and protonation constants of surface oxygens (pKa’s) among different preparations of goethite contribute to the variation of surface reactivity. Thus, correlations of these modeling parameters with the SSA of a range of goethites were identified by comprehensively combining microscopic, macroscopic, and modeling data reported in literature along with adsorption data collected from macroscopic experiments conducted as part of this study. A CD-MUSIC model shown to be capable of accurately predicting adsorption for several metal ions and oxyanion selenite on a 62.9 m2/g SSA goethite served as the basis for the development of the adsorption modeling approach described in this paper. The predictive capability of the newly developed modeling approach was verified by comparing predictions of protons, SeO32−, and Cd2+ adsorption with experimental data from goethites with SSAs ranging between 21.3 and 105 m2/g; in total, 40 adsorption data sets from 13 different goethites were used for model verification. The results from this study indicate that the variation of surface reactivity of goethites can be successfully simulated by changing CFC, C1, and pK2,singly (i.e. second protonation constant of singly-coordinated oxygens on the goethite surface) based on the SSA, which implies that self-consistent adsorption parameters can be applied to predict adsorption behavior over a range of goethite preparations." @default.
• W2891475161 created "2018-09-27" @default.
• W2891475161 creator A5060469440 @default.
• W2891475161 creator A5078332880 @default.
• W2891475161 date "2019-01-01" @default.
• W2891475161 modified "2023-10-17" @default.
• W2891475161 title "Capturing the variable reactivity of goethites in surface complexation modeling by correlating model parameters with specific surface area" @default.
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• W2891475161 doi "https://doi.org/10.1016/j.gca.2018.09.008" @default.
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