Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 24: Focus session: Structure, chemistry, and ion solvation at solid-liquid interfaces I (joint session O, CPP)
CPP 24.3: Vortrag
Dienstag, 17. März 2015, 11:15–11:30, HE 101
A joint first principles and ATR-FTIR study of the vibrational properties of interfacial water at Si(100):H-H2O solid-liquid interfaces — •lei yang1, stefanie tecklenburg1, andreas erbe1, stefan wippermann1, francois gygi2, and giulia galli3 — 1Max-Planck-Institute for Iron Research, Duesseldorf, Germany — 2University of California, Davis, Davis, United States — 3University of Chicago, Chicago, United States
Understanding the structural and bonding properties of solid-liquid interfaces is crucial for a wide range of (photo-)electrochemical applications, such as e. g. solar water splitting and electrolysis. However, there are no experimental techniques presently available allowing one to directly probe the microscopic structure of solid-liquid interfaces. We present a joint investigation of the vibrational properties of interfaces between liquid water and prototypical semiconductor substrates, i.e. hydrogenated silicon surfaces. We carried out (ATR-FTIR) spectroscopy measurements and ab initio molecular dynamics simulations. The latter allowed us to interpret the experiments and to unravel specific bonding configurations and interactions of water molecules with the solid surfaces. Our study highlights the key role of coupled theory-experimental investigations on well controlled and characterized interfaces, in order to develop robust strategies to interpret experiments and validate theory. This work provides a solid basis for investigating ion solvation and chemical processes at the interface. G. G. and F. G. acknowledge DOE-BES Grant No. DE-SS0008939.