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• W2150280274 abstract "Based on density functional theory - generalized gradient approximation calculations (DFT-GGA), we provide a theoretical model for the effect of the catalytic support (alphaAl <sub xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>2</sub> O <sub xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>3</sub> ) on the dissociation of H <sub xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>2</sub> O and the surface diffusion of oxygen and hydrogen species along the alphaAl <sub xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>2</sub> O <sub xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>3</sub> surface. Our results indicate that upon interaction with the surface, water spontaneously dissociates, forming hydroxyls with unsaturated surface Al and neighboring oxygen atoms. In addition, we find that oxygen species can easily diffuse locally but there is a large barrier to long range surface diffusion in the absence of defects or other species. In contrast, the barrier to the long range surface diffusion of hydrogen is modest under ideal conditions." @default.
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• W2150280274 date "2008-01-01" @default.
• W2150280274 modified "2023-10-02" @default.
• W2150280274 title "Novel Mechanism for the Dissociation of H2O and the Diffusion of O and H along the aAl2O3 (0001) Surface" @default.
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• W2150280274 doi "https://doi.org/10.1109/dod.hpcmp.ugc.2008.79" @default.
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