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The role of solvent charge donation in the stabilization of metal ions in aqueous solution

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Abstract

We analyze charge density transfer from water to solvated transition metal (TM) ions in different formal oxidation states (FOSs) in aqueous solution by first principles and relate the degree of stabilization of the solvated cations to the charge donation from the water ligands. We find remarkable charge stability on the metal center regardless of FOSs. This effect is similar to what has previously been shown for charges on TM cations in inorganic crystals. This ligand-to-metal charge transfer results in softening of the ligand O-H bonds, which can be used to explain the formation of higher-FOS transition metalates and oxycations.

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Acknowledgments

This work was supported by the Ministry of Education of Singapore (grant no. MOE2015-T2-1-011).

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Authors and Affiliations

  1. Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore, 117576, Singapore

    Daniel Koch & Sergei Manzhos

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  1. Daniel Koch
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  2. Sergei Manzhos
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Correspondence to Sergei Manzhos.

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The supplementary material for this article can be found at https://doi.org/10.1557/mrc.2018.166

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Koch, D., Manzhos, S. The role of solvent charge donation in the stabilization of metal ions in aqueous solution. MRS Communications 8, 1139–1144 (2018). https://doi.org/10.1557/mrc.2018.166

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