Regensburg 2016 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 41: Methods in Computational Materials Modelling I: Ab initio thermodynamics

MM 41.4: Vortrag

Mittwoch, 9. März 2016, 16:30–16:45, H52

Formation Energy of Ions in Water using ab-initio Molecular Dynamics — •Anoop Kishore Vatti, Mira Todorova, and Jörg Neugebauer — Max-Planck-Insitut für Eisenforschung GmbH, Düsseldorf, Germany

Understanding hydration of ions is key feature for chemical and biological processes occurring in water and the specific adsorption of ions at solid-liquid interfaces. Identification of theoretical concepts that allow to probe accurately and computationally efficiently reproduce the complex atomic and electronic structure of ions in liquid water at the microscopic level is crucial. We performed an extensive ab-initio molecular dynamics simulations to study the solvation of charged and neutral cations (Zn/Mg)/anions(Cl/Br/I) in water. Structural correlations and electronic properties of the studied ions are analyzed and compared to experimental observations. Method used here for the calculation of formation energies is inspired from the semiconductor defect chemistry approach. Aligning the water band edges on an absolute scale allows us to benchmark calculated formation energies and transition states, and compare them to experiment[1]. We find a good agreement with photo-emission experiments[2] for the calculated transition levels for the anions in water.

[1] M. Todorova and J. Neugebauer, Phys. Rev. Applied 1, 014001 (2014).

[2] B. Winter et al., JACS 127, 7203 (2005).