Concerted Metal Cation Desorption and Proton Transfer on Deprotonated Silica Surfaces.

@article{Leung2018ConcertedMC,
  title={Concerted Metal Cation Desorption and Proton Transfer on Deprotonated Silica Surfaces.},
  author={Kevin Leung and Louise J. Criscenti and Andrew W. Knight and Anastasia G. Ilgen and Tuan Anh Ho and Jeffery A. Greathouse},
  journal={The journal of physical chemistry letters},
  year={2018},
  volume={9 18},
  pages={
          5379-5385
        }
}
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption-desorption is often proposed to occur in concert with proton transfer on hydroxyl-covered mineral surfaces, but to date this cooperative effect has been inferred indirectly. This work applies density functional theory-based molecular dynamics simulations of explicit liquid water/mineral interfaces… 

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