First Principles Study of C2 Oxygenates Synthesis Directly from Syngas over Rh-MnOx Catalysts

C2+ oxygenates synthesis directly from syngas is one of the most promising processes for utilizing non-oil fossil fuels cleanly and efficiently. Through previous experiments, it has been found that the reaction rates and selectivity of C2+ oxygenates increases remarkably with the addition of MnOx. However, the detailed mechanism for the promotional effect of MnOx on the reactivity of Rh catalysts remains unclear. In this project, various calculations and experiments will be performed including: density functional theory (DFT) calculations as well as the thermodynamics and kinetics for all possible
elementary steps involved in the formation of C2 oxygenate from syngas. Through these investigations, the role and nature of the Mn promotional effect on the reactivity of Rh catalysts will be elaborated thus enabling industry to make this ‘green’ synthesis more effectual.

Faculty Supervisor:

Jesse Zhu


Jordan Auzam



Engineering - chemical / biological



Western University



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