Role of distortions in proton conduction through KTaO3 and SrZrO3

PHYS 439

Saryu Jindal, sjindal@mtholyoke.edu, Nana D. Addo, ndaaddo@mtholyoke.edu, Debbie Valentin, dvalenti@mtholyoke.edu, and Maria A. Gomez, magomez@mtholyoke.edu. Department of Chemistry, Mount Holyoke College, 50 College street, South Hadley, MA 01075
Fuel cells provide an environment-friendly alternative to fossil fuels by directly converting chemical energy into electrical energy without combustion. Perovskite oxides have shown potential for fuel cells use. Understanding the mechanism for conduction in perovskites will aid in design of efficient proton conductors. This poster compares the ability of two perovskites, KTaO3 and SrZrO3, to conduct protons. DFT calculations suggest that SrZrO3 has a higher number of distortions leading to a greater variety in proton binding sites than possible in KTaO3. Proton binding sites and transition states are used to calculate the transition state theory rate constant. Finally, Kinetic Monte Carlo is used to see the dynamics of proton conduction in KTaO3 and SrZrO3.
 

Physical Chemistry Posters
7:30 PM-10:00 PM, Wednesday, 16 March 2005 Convention Center -- Hall D, Poster

Division of Physical Chemistry

The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005