Physics – Condensed Matter – Materials Science
Scientific paper
2012-04-04
Chemical Engineering Science 74 (2012) 296-299
Physics
Condensed Matter
Materials Science
11 pages
Scientific paper
10.1016/j.ces.2012.02.043
Hierarchically combining semi-empirical methods and first-principles calculations we gain a novel and noteworthy picture of the molecular-level mechanisms that govern the water-gas-shift (WGS) and reverse water-gas-shift (r-WGS) reactions on Rh catalysts. Central to this picture is that the WGS and r-WGS follow two different dominant reaction mechanisms: WGS proceeds according to a carboxyl (COOH) mechanism, whereas r-WGS proceeds according to a redox (CO2 {\to} CO + O) mechanism. The obtained results furthermore underscore the danger of common first-principles analyses that focus on a priori selected dominant paths. Not restricted to such bias, our herein proposed hierarchical approach thus constitutes a promising avenue to properly transport and incorporate the ab initio predictive-quality to a new level of system complexity.
Maestri Matteo
Reuter Karsten
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