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Transition metal atoms on transition alumina phases: the role of subsurface sites on catalytic activity
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http://hdl.handle.net/1860/1807
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| 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
http://hdl.handle.net/1860/1807 |
| Appears in Collections: | Faculty Research and Publications (Chemistry)
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