Ethanol Activation on Closed-Packed Surfaces

Density functional theory (DFT) calculations on close-packed surfaces of Co, Ni, Pd, Pt, Rh, and Ru are conducted to generate insights into the adsorption and activation of ethanol. Metals with stronger C binding energies are expected to be more active, relative to those with weaker C binding energies. Single metals preferentially dehydrogenate-before C C and C-O cracking reactions are sufficiently facile, and early dehydrogenation reactions are likely more kinetically relevant than the cracking reactions. Metals with high O binding.energies, especially relative to their C binding energies, are projected to be more selective to C-O scission, whereas those with lower O binding energies should be more selective to C-C scission. Finalfy, Bronsted Evans Polanyi (BEP)-type correlations are developed.