Ethanol synthesis and decomposition on Rh

The finite resources of fossil fuels, along with environmental concerns are stimulating a broad intensive search for alternative energy sources. As a fuel, ethanol has several almost ideal properties: It is non-toxic liquid, easy to store and transport; it can be produced from renewable sources; and, it has a high energy density, comparable to that of gasoline. However, so far, the application of ethanol in energy has been impeded, due to the slow kinetics and low selectivity of ethanol oxidation and synthesis. Recently, Rh-based catalysts have been found to display a unique efficiency and selectivity in catalyzing both processes. However, to the best of our knowledge, the mechanisms are still unclear due to the intrinsic complexity of catalytic reactions on the Rh-based catalysts. What is the role of Rh in the ethanol chemistry? Is there any alternative to replace the expensive Rh? In this study, we investigate the ethanol synthesis and decomposition on Rh surface by means of density functional theory (DFT) calculations along with molecular dynamic (MD) simulations and microkinetic modeling, which allow us to make insight into the reaction mechanism.