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Please use this identifier to cite or link to this item: http://hdl.handle.net/1860/1807

Title: Transition metal atoms on transition alumina phases: the role of subsurface sites on catalytic activity
Authors: Rashkeev, Sergey N.
Sohlberg, Karl
Glazoff, M. V.
Novak, J.
Pennycook, Stephen J.
Pantelides, Sokrates T.
Issue Date: Mar-2003
Publisher: American Physical Society
Citation: Physical Review B, 67: pp. 115414-1 - 115414-4.
Abstract: Transition metals (Pt, Pd, Rh, Cr, etc.) are widely used as catalysts on y- and n-alumina, two phases of Al2O3, but the catalytic activity of Cr on y-alumina degrades rapidly. We report density-functional calculations that trace the origin of the effect to differences in surface reconstruction caused by different distributions of bulk cation vacancies. On n-alumina, Cr atoms remain on the surface, threefold-coordinated and reactive; on y-alumina, they get trapped in subsurface octahedral sites and become inactive. Some metal atoms (e.g., Mn) also get trapped, but the other catalytic elements (Pt, Pd, Rh) do not. Steric constraints, size effects, or other qualitative considerations are not adequate to account for the results.
URI: http://dx.doi.org/10.1103/PhysRevB.67.115414
Appears in Collections:Faculty Research and Publications (Chemistry)

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