Theoretical Chemistry in the Gomez Research Group
at Mount Holyoke College

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Proton conduction in perovkite oxides

Geological limitations in the supply of petroleum products as well as stricter emissions regulations have sparked interest in developing alternative sources of energy. Fuel cells avoid the entire combustion process by directly converting chemical energy into electrical energy thereby emitting significantly fewer pollutants and reducing dependence on petroleum products. Proton conducting oxide ceramics have shown potential for use in fuel cell technologies. Unfortunately, the same properties that make these good conductors, high basicity and larger oxygen vibrations, lead to instability in the presence of acidic gases like CO₂ and high thermal expansion coefficients making the material more susceptible to cracking under fuel cell conditions. Understanding the mechanism for proton conduction and the requirements for stability are necessary steps to designing these materials. Below is a chronicle of our studies.

Publications

• M. A. Gomez, Saryu Jindal*, Katharyn M. Fletcher*, Leigh S. Foster*, Nanna Dufie A Addo*, Debbie Valentin*, Cristina Ghenoiu*, and Abigail Hamilton*, "A comparison of proton conduction in KTaO₃ and SrZrO₃", J. Chem. Phys. 126, 194701 (2007)
• M. A. Gomez, M. A. Griffin*, S. Jindal*, K. D. Rule*, and V. Cooper*, "The effect of octahedral tilting on proton binding sites and transition states in pseudo-cubic perovskites," J. Chem. Phys. 123, 094703 (2005).

Student Presentations

• Leigh S. Foster*, Katharyn M. Fletcher*, and Maria A. Gomez, "The effect of dopant on perovskite proton conduction pathways," Fall ACS National Meeting 2007, Physical Chemistry Poster Prize
• Katharyn M. Fletcher* and Maria A. Gomez, "Simulating Proton Conduction Pathways in SrZrO₃," MERCURY 2007
• Leigh Foster* and Maria A Gomez, "Proton Conduction Pathways in BaZrO₃," MERCURY 2007
• Saryu Jindal*, "Proton conduction in perovskites," First prize in the Undergraduate Research Symposium of the Connecticut Valley section of ACS, Spring 2005.
• Saryu Jindal*, Nana D. Addo*, Debbie Valentin*, and Maria A. Gomez, "Role of distortions in proton conduction through KTaO₃ and SrZrO₃", Physical Chemistry Posters, The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005.
• Nana Dufie A. Addo*, Saryu Jindal*, Debbie Valentin*, and Maria A. Gomez, Finding the proton classical spectra for KTaO₃ and SrZrO₃, Physical Chemistry Posters, The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005.
• Debbie Valentin*, Nana Dufie Addo*, Saryu Jindal* and Maria A. Gomez, "Effect of perovskite structure on proton binding sites and transisition states.", MERCURY 2004
• Saryu Jindal* and Maria A. Gomez, "Unleashing the secrets of Proton Conduction by exploring the Binding sites and transition states in BaTiO₃," MERCURY 2003
• Mary Griffin*, and Maria A. Gomez "The Effect of Cation Size on the Proton Conduction Mechanism in Perovskite Oxides," MERCURY 2003
• Mary Griffin*, Kristin Rule*, Valentino Cooper*, and M. A. Gomez, "Proton Conduction and Binding Sites in Perovskite Oxides," American Conference on Theoretical Chemistry, July 17, 2002.
• Mary Griffin*, Kristin Rule*, Valentino Cooper*, and M. A. Gomez, "Proton Binding Sites in Perovskite Oxides," Council on Undergraduate Research National Conference, June 20, 2002.
• Mary Griffin*, Kristin Rule*, Valentino Cooper*, and M. A. Gomez, "What happens when you thrown a proton into some of the earth's most abundant minerals? A theoretical analysis of proton conduction in perovskite oxides," First Prize in chemistry at Mid-Hudson American Chemical Society's Third Annual Undergraduate Poster Research Symposium at SUNY-New Paltz, April 26 2001.
• Mary Griffin*, Kristin Rule*, Valentino Cooper*, and Maria A. Gomez, "Proton Conduction in Perovskite Oxides," American Physical Society, Annual March Meeting, March 12 - 16, 2001 Washington State Convention Center Seattle, Washington Meeting