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Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces
Author(s) -
Toftelund Anja,
Man Isabela C.,
Hansen Heine A.,
AbildPedersen Frank,
Bligaard Thomas,
Rossmeisl Jan,
Studt Felix
Publication year - 2012
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201200140
Subject(s) - rutile , catalysis , oxide , kinetic energy , scaling , chemistry , halide , redox , inorganic chemistry , physics , organic chemistry , geometry , mathematics , quantum mechanics
We investigate the heterogeneously catalysed oxidation of HX (X=Cl, Br and I) on the RuO 2 (1 1 0) 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 RuO 2 catalyst for HCl oxidation is closest to optimal for all three oxidation processes.