Issue 38, 2010

Rules for selectivity in oxidation processes on RuO2(110)

Abstract

Selectivity is a must for new high performance catalysts which are required to fit strict environmental regulations. RuO2 has been proposed as a mild oxidant capable of performing selective oxidations of alcohols to aldehydes and ketones. However, it fails in another appealing partial oxidation, that of ethylene to its epoxide, where complete oxidation occurs. In contrast, both reactions are selective on Ag, a catalyst that shows similar binding energies for the active oxidation species, oxygen. By means of density functional theory applied to slabs we have been able to unravel the origin of the, in principle erratic, selectivity of RuO2 in partial oxidations. The behavior can be understood as being due to a combination of the basicity of O atoms, the relative binding energies of reactants and products to the surface (thermodynamic factor), and the structure sensitivity of some steps in the oxidation process due to difficult O mobility on RuO2.

Graphical abstract: Rules for selectivity in oxidation processes on RuO2(110)

Article information

Article type
Paper
Submitted
09 Apr 2010
Accepted
21 Jun 2010
First published
18 Aug 2010

Phys. Chem. Chem. Phys., 2010,12, 12217-12222

Rules for selectivity in oxidation processes on RuO2(110)

N. López and G. Novell-Leruth, Phys. Chem. Chem. Phys., 2010, 12, 12217 DOI: 10.1039/C0CP00176G

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