Dresden 2014 – scientific programme
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O: Fachverband Oberflächenphysik
O 10: Solid-liquid Interfaces I
O 10.9: Talk
Monday, March 31, 2014, 12:30–12:45, WIL A317
Copper (110) surface in thermodynamic equilibrium with water vapor - Entropy effect — •Amirreza Baghbanpourasl1, Kurt Hingerl1, and Wolf Gero Schmidt2 — 1Johannes Kepler University Linz — 2University of Paderborn
In this contribution we study the interaction of Cu(110) surface with water vapor in a wide range of environment conditions. Theoretical and experimental studies for determining the adsorption structures of water on Cu(110) surface, are mostly performed for/in UHV and low temperature condition. For extending the validity of the studies to higher pressure and temperature it is needed to include the thermodynamic properties of water in the environment and the effect of vibrations of adsorbed molecules in the calculation of free energy. We applied Density Functional Theory on a relatively large group of known structures of locally stable water/Hydroxyl on Cu(110) surface, as a starting point, to calculate different contributions to adsorption free energy, coming from electronic interaction, zero point and thermal vibrations. The study shows that vibrational effects are negligible on the phase diagram. The net effect of zero point and thermal vibrations is increasing the temperature of the phase transition (for each pressure) with about 20 K.