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1 Department of Physics, Technical University of Denmark 2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark 3 Stanford University 4 SLAC National Accelerator Laboratory 5 Center for Atomic-scale Materials Design, Center, Technical University of Denmark 6 Stanford University
We investigate the heterogeneously catalysed oxidation of HX (X=Cl, Br and I) on the RuO2 (110) surface with DFT. We also solve a micro-kinetic model of HX oxidation and compare oxidation activity at different coverages. We further establish linear energy relations for the reaction intermediates over a range of different rutile oxide surfaces. Based on the scaling relations, two descriptors are identified that describe the reactions uniquely. By combining scaling with the micro-kinetic model, activity volcanoes for the three different oxidation reactions are derived. It is found that the commonly used RuO2 catalyst for HCl oxidation is closest to optimal for all three oxidation processes. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Chemcatchem, 2012, Vol 4, Issue 11, p. 1856-1861
Adsorption; Density functional theory; Enzyme kinetics; Hydrogen; Kinetic theory; Kinetics; Oxide minerals; Ruthenium alloys; Ruthenium compounds; Volcanoes; Oxidation
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