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- W2076113492 startingPage "124105" @default.
- W2076113492 abstract "Accurate predictions of the acid–base behavior of hydroxyl groups at mineral surfaces are critical for understanding the trapping of toxic and radioactive ions in soil samples. In this work, we apply ab initio molecular dynamics (AIMD) simulations and potential-of-mean-force techniques to calculate the pKa of a doubly protonated oxygen atom bonded to a single Fe atom (FeIOH2) on the goethite (101) surface. Using formic acid as a reference system, pKa = 7.0 is predicted, suggesting that isolated, positively charged groups of this type are marginally stable at neutral pH. Similarities and differences between AIMD and the more empirical multi-site complexation methodology are highlighted, particularly with respect to the treatment of hydrogen bonding with water and proton sharing among surface hydroxyl groups. We also highlight the importance of an electronic structure method that can accurately predict transition metal ion properties for goethite pKa calculations." @default.
- W2076113492 created "2016-06-24" @default.
- W2076113492 creator A5011570528 @default.
- W2076113492 creator A5086763052 @default.
- W2076113492 date "2012-03-06" @default.
- W2076113492 modified "2023-10-03" @default.
- W2076113492 title "Predicting the acidity constant of a goethite hydroxyl group from first principles" @default.
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- W2076113492 doi "https://doi.org/10.1088/0953-8984/24/12/124105" @default.
- W2076113492 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22395040" @default.
- W2076113492 hasPublicationYear "2012" @default.
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