Structure and reactivity of interfaces from Density-Functional Theory simulations

Marialore Sulpizi
Johannes Gutenberg-Universität Mainz

Complex phenomena arise at solid-liquid interfaces, leading to surface induced changes that are not only important for the solid but also for the liquid. In that respect, water plays an important role in a number of interfacial phenomena encountered in biological, chemical and physical processes. Water properties at the interface can be quite different with respect to bulk properties and have been subject of recent research efforts. Here we present some simulation results on solid/water and water vapor interfaces based on Density Functional Theory. We aim to address the molecular details of the solvation structure and to include the electronic polarization effects. We calculate the acidity of oxide surfaces and we discuss the water structure at the interface to interpret recent experimental results from surface sensitive Sum Frequency Generation.

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