Dresden 2014 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 36: Topical Session: Thermodynamics at the nano scale IV - Electrochemistry and strain

MM 36.2: Vortrag

Mittwoch, 2. April 2014, 10:45–11:00, BAR 205

Calculation of pourbaix diagrams combining DFT and experimental data as descriptor for high-throughput screening — •Ivano E. Castelli, Kristian S. Thygesen, and Karsten W. Jacobsen — Technical University of Denmark, Kgs. Lyngby, Denmark

Stability is the most important criterion for a material to be used in any type of application. It is often calculated relative to experimentally known structures in which the candidate material can separate. This method gives no information about corrosion in water. Stability in a realistic electrochemical environment can be investigated using Pourbaix diagrams that combine experimental information, namely dissolution energies, with computational data from density functional theory (DFT) total energies [1].

With this approach, the stability in water of 20 cubic perovskites previously screened for one-photon water splitting device [2] has been investigated. These materials are usually stable at pH = 7 and U = 0 V. Oxides and oxyfluorides are also stable at high potential, while oxynitrides at low potential [3].

Furthermore, the stability in water is efficiently used as a descriptor, together with size and position of the bandgap, for high-throughput screening for energy related applications of known materials from the Materials Project database [4,5].

References [1] K.A. Persson et al., Phys Rev B 85, 235438 (2012). [2] I.E. Castelli et al., Energy Environ. Sci. 5, 5814 (2012); Energy Environ. Sci. 5, 9034 (2012). [3] I.E. Castelli et al., Topics in Catalysis (2013). [4] http://materialsproject.org/ [5] https://cmr.fysik.dtu.dk/