Enhancing the Surface Reactivity of SrxY1-xTiO₃Mixed Ionic and Electronic Conductor Toward Fuel Oxidation in SOFC: First-Principles Study
- Enhancing the Surface Reactivity of SrxY1-xTiO₃Mixed Ionic and Electronic Conductor Toward Fuel Oxidation in SOFC: First-Principles Study
- 함형철; 김희수; 윤성필; 한종희; 남석우
- DFT; SOFC; SrTiO3; H2 oxidation
- Issue Date
- 2013 AIChE Annual Meeting
- In recent years, the yttrium-doped strontium titanium oxide (Sr Y TiO ) has received much attention as an alternative anode catalyst for solid oxide fuel cell (SOFC) due to its high sulfur/carbon resistance, good electronic/ionic conductivity and phase stability in typical SOFC anode operating conditions. However, Sr Y TiO has exhibited the poor electro-catalytic activity toward fuel (i.e. H or hydrocarbon) oxidation. Thus, it is very imperative to understand the factors controlling the reactivity of Sr Y TiO toward SOFC anode reactions for developing effective Sr Y TiO -based anode materials. In this work, we will present some recent theoretical results we have on the role of surface oxygen vacancy formation energy in determining the kinetics of H oxidation. Using spin-polarized density functional theory calculations for geometric and electronic structures, we find that the H oxidation reaction [H +O(surface) → OH+OH → H O+ O(vacancy)] on the surface of Sr Y TiO -based anode materials strongly depends on the oxygen vacancy formation energy. Our calculations also show the oxygen vacancy formation energy can be controlled by doping the transition-metal into the Ti lattice site of Sr Y TiO. This work hints the importance of knowing how to properly tailor the surface reactivity of oxide-based anode materials for achieving wanted electro-catalytic activity for SOFC application.
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