Our talk reports probing the microscopic organization of solid-liquid water interfaces by first principles DFT-based molecular dynamics simulations (DFT-MD). We are more specifically interested in solid oxide-liquid water interfaces, neat interfaces, and including electrolytes.We will report results on the structural organization of water at the interface with silica, alumina and boehmite oxides, and the way these structures correlate with the acidity and basicity of the surface sites. We have calculated the associated vibrational spectra of the interfacial water, either with IR (Infrared) or SFG (Sum Frequency Generation) signals, from first principles DFT-MD. We will show how these theoretical signals compare to experiments, and how they can help unravel the structural organization of water at these interfaces.A detailed analysis of the adsorption of electrolytes at these interfaces will be presented, in relation to the change in the water structure and in the spectroscopic signatures at the silica-liquid water interface.We will see how these results can possibly help further our understanding of interfaces of interest for electrochemistry and for materials relevant for energy storage.References:M. Sulpizi, M. Salanne, M. Sprik, M.P. Gaigeot, J. Phys. Chem. Letters 4 :83 (2013)M.-P. Gaigeot, M. Sprik, M. Sulpizi, J. Phys. : Condens. Matter, 24 :124106 (2012),M. Sulpizi, M.P. Gaigeot, M. Sprik, J. Chem. Theory. Comput.,8 :1037 (2012)A. Motta, M.P. Gaigeot, D. Costa, J. Phys. Chem. C., 116 :12514 (2012)A. Motta, M.P. Gaigeot, D. Costa, J. Phys. Chem. C., 116 :23418 (2012)

Structure, pKa, and vibrational signatures of oxide/water interfaces, including electrolytes, from first principles DFT-MD simulations

248th National Meeting (2014)

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