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Hierarchically combining semi-empirical methods and first-principlescalculations we gain a novel and noteworthy picture of the molecular-levelmechanisms 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 andr-WGS follow two different dominant reaction mechanisms: WGS proceeds accordingto a carboxyl (COOH) mechanism, whereas r-WGS proceeds according to a redox(CO2 {\to} CO + O) mechanism. The obtained results furthermore underscore thedanger of common first-principles analyses that focus on a priori selecteddominant paths. Not restricted to such bias, our herein proposed hierarchicalapproach thus constitutes a promising avenue to properly transport andincorporate the ab initio predictive-quality to a new level of systemcomplexity.

Molecular-level understanding of the WGS and reverse WGS reactions on Rh through hierarchical multiscale approach