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Combined Theoretical and Experimental Investigation and Design of H2S Tolerant Anode for Solid Oxide Fuel Cells

A solid oxide fuel cell (SOFC) is a high temperature fuel cell and it normally operates in the range of 850 to 1000 C. Coal syngas has been considered for use in SOFC systems to produce electric power, due to its high temperature and high hydrogen and carbon monoxide content. However, coal syngas also has contaminants like carbon dioxide (CO{sub 2}) and hydrogen sulfide (H{sub 2}S). Among these contaminants, H{sub 2}S is detrimental to electrode material in SOFC. Commonly used anode material in SOFC system is nickel-yttria stabilized zirconia (Ni-YSZ). The presence of H{sub 2}S in the hydrogen stream will damage the Ni anode and hinder the performance of SOFC. In the present study, an attempt was made to understand the mechanism of anode (Ni-YSZ) deterioration by H{sub 2}S. The study used computation methods such as quantum chemistry calculations and molecular dynamics to predict the model for anode destruction by H{sub 2}S. This was done using binding energies to predict the thermodynamics and Raman spectroscopy to predict molecular vibrations and surface interactions. On the experimental side, a test stand has been built with the ability to analyze button cells at high temperature under syngas conditions.