Center for Computational Molecular Science and Technology Georgia Institute of Technology Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry

Development and Application of Density Functional Theory for Solid-Oxide Fuell Cells

Principal Investigator: Angelo Bongiorno

Bongiorno’s group exploits state-of-the-art high-performance computing technologies to address and un-derstand at the molecular level important physico-chemical phenomena occurring in complex environments over multiple length and time scales. The lab’s research activity involves the development, combination, and application of density functional theory and force-field-based schemes to achieve a molecular-scale understanding of phenomena relevant to Surface Science, Biophysics, and Soft Matter. Topics of interest include the material properties and processes in solid-oxide fuel cells, the chemistry and mutability of DNA, and the phase and mechanical
properties of colloidal suspensions based on ultra-soft particles. At present, a major focus of Bongiorno’s lab is the modeling of materials and of the molecular processes governing the operation of solid-oxide fuel cells (SOFCs).

SOFCs are devices for the electrochemical conversion of a fuel gas into electrical energy. Devoid of a direct combustion step and almost pollutant-free, SOFCs are based on low-cost materials, they can reach an efficiency of 60%, they combine versatility and low sensitivity to impurities, and they have the ability to operate with a variety of hydrogen-rich fuels, such as hydrogen, natural gas, biogas, diesel,
methanol, and ethanol. For all these reasons, SOFCs are regarded as optimal, efficient, clean, and secure alternative energy sources of the future. Bongiorno’s lab is committed to achieve a fundamental un-derstanding of the surfaces, interfaces, and chemical processes controlling the kinetics of these important chemical-to-electrical energy devices. In particular, this research activity centers on the following specific aspects:

  1. The physics and chemistry of surfaces and interfaces comprised of conventional SOFCs based on
    Ni–Y2 O3 -stabilized ZrO2 (YSZ) anodes and Pt–YSZ cathodes.
  2. The key reaction mechanisms and diffusion phenomena governing the electrochemical activity of Ni–YSZ anode and Pt–YSZ cathode systems, respectively.
  3. The nature and chemical activity of regions near and distant from the electrode/electrolyte/air interface, the so-called three-phase boundary regions.
  4. The role of temperature, defects, and moisture on the activity of SOFC electrodes.
  5. The detrimental processes such as sulfur poisoning and carbon uptake which degrade the performance and the lifetime of Ni-based SOFCs operating with hydrocarbon fuels.