Hydration phase diagram for BaO terminated BaTiO$_3$

ORAL

Abstract

This study reveals geometries H{$_2$}O adopts upon adsorption on BaO terminated BaTiO$_3$(BTO) at low to high saturation. A hydration phase diagram for the aforementioned termination is presented, for moderate temperatures, and moderate to ultra high vacuum H$_2$O pressures. Calculations suggest a very stable H$_2$O adsorption for wide range of pressures, including high vacuum conditions (p$_{H_2O}$ 10$^{-12}$ bar). This opens venues for mechanistic studies and hopefully will serve as a guide to condition that might suppress H$_2$O adsorption on BTO for applications where it is undesired.

*The authors acknowledge support from the AFOSR under Grant FA9550-07-1-0397, from the DOE under Grant DE-FG02-07ER15920, and computational support from the HPCMO.

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Authors

  • John Mark Martirez

    • Department of Chemistry, University of Pennsylvania

  • Wissam Al-Saidi

    • Department of Chemical and Petroleum Engineering, University of Pittsburgh

  • Andrew Rappe

    • Department of Chemistry, University of Pennsylvania