Impact of the degree of dehydrogenation in ethanol C-C bond cleavage on Ir(100).

A lack of comprehensive studies of the C-C bond cleavage in organic molecules hampers the rational design of catalysts for many applications, such as in fuel cells and steam reforming technologies. Employing ethanol on Ir(100) as an example, we studied 14 C-C bond cleavages of various species involved in the ethanol oxidation reaction using density functional theory calculations and used the degree of dehydrogenation (DoDH) of the reactant species as a variable to correlate the C-C bond cleavage barrier and reaction energy. This correlation method was also applied to the dehydrogenation reactions of ethanol on various catalysts, and great insight was obtained.