Reaction mechanism of the oxidation of HCl over RuO$_2$(110)

Density functional theory (DFT) calculations reveal that the oxidation of HCl with oxygen producing Cl$_2$ and water proceeds on the chlorine-stabilized RuO$_2$(110) surface via a one-dimensional Langmuir-Hinshelwood mechanism [S Zweidinger {\it et al}, Journal of Phys.\ Chem.\ C {\bf 112}, 9966 (2008)]. The recombination of two adjacent chlorine atoms on the surface of the catalyst constitutes the rate-determining step in this novel Deacon-like process, having been recently introduced in the industrial chemistry by Sumimoto Chemical [K Iwanaga {\it et al}, Kagaku I, 1 (2004)]. The DFT results explain the high-resolution core level shift and temperature-programmed reaction experiments.