Ethanol Activation on Closed-Packed Surfaces

Abstract

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. Finally, Brønsted–Evans–Polanyi (BEP)-type correlations are developed.