Transition metal atoms on different alumina phases: The role of subsurface sites on catalytic activity

M. V. Glazoff, S. T. Pantelides, Sergey Rashkeev, K. Sohlberg, J. Novak, S. J. Pennycook

Research output: Contribution to journalArticle

Abstract

Transition metals (Pt, Pd, Rh, Cr, etc.) are widely used as catalysts on γ- and η-alumina, two phases of (formula presented) but the catalytic activity of Cr on γ-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 η-alumina, Cr atoms remain on the surface, threefold-coordinated and reactive; on γ-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.

Original languageEnglish
Number of pages1
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number11
DOIs
Publication statusPublished - 1 Jan 2003

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Aluminum Oxide
Transition metals
catalytic activity
Catalyst activity
Alumina
aluminum oxides
transition metals
Atoms
atoms
Surface reconstruction
Vacancies
Density functional theory
Cations
Positive ions
Metals
catalysts
cations
Catalysts
metals

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Transition metal atoms on different alumina phases : The role of subsurface sites on catalytic activity. / Glazoff, M. V.; Pantelides, S. T.; Rashkeev, Sergey; Sohlberg, K.; Novak, J.; Pennycook, S. J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 11, 01.01.2003.

Research output: Contribution to journalArticle

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