Rules for selectivity in oxidation processes on RuO2(110)
authors Lopez, N; Novell-Leruth, G
nationality International
journal PHYSICAL CHEMISTRY CHEMICAL PHYSICS
keywords ETHYLENE EPOXIDATION; METHANOL DECOMPOSITION; PROPYLENE EPOXIDATION; CARBON-MONOXIDE; DEACON PROCESS; HCL OXIDATION; SURFACE; CATALYSTS; OXIDE; ADSORPTION
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.
publisher ROYAL SOC CHEMISTRY
issn 1463-9076
year published 2010
volume 12
issue 38
beginning page 12217
ending page 12222
digital object identifier (doi) 10.1039/c0cp00176g
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000282103200046
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journal impact factor 3.906
5 year journal impact factor 4.224
category normalized journal impact factor percentile 73.037
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