ADSORPTION OF H2 AND CO ON SMALL RHODIUM CLUSTERS: A DFT STUDY

摘要

Production of ethanol for its use as fuel, a fuel additive or hydrogen carrier is of utmost importance in the USA. The synthesis of ethanol through thermochemical processes (from syngas, for instance) is emerging as an alternative to biochemical routes to this product. Rhodium-based catalysts, when promoted by alkali, rare earth, and transition elements, have been known to catalyze the reaction of hydrogen and carbon monoxide mixtures to produce ethanol and other C2-oxygenates. Based on experimental evidence, several researchers have proposed a general mechanism for the generation of ethanol from CO + H .