Experimental research on acetic acid steam reforming over Co–Fe catalysts and subsequent density functional theory studies

An experimental study on the catalytic steam reforming of acetic acid was initially performed over a series of co-precipitated Co–Fe unsupported catalysts at relatively low temperatures. It was found that the catalyst activity increased with increasing cobalt content, and the highest performance, with an acetic acid conversion of 100% and an H2 yield of 96% was obtained over pure cobalt catalyst at 400 °C. The catalysts have been systematically characterized by BET, XRD, and HRTEM. The results revealed that the superior activity and stability of pure cobalt catalyst can be ascribed to small particle size, coexistence of metallic cobalt and CoO, and stable H2O adsorption. Furthermore, the mechanism route of acetic acid decomposition on cobalt surface was proposed via DFT calculations.

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► Co–Fe catalysts have high activity and stability at low temperature.
► Acetic acid and H2O adsorptions were performed by DFT calculations.
► The real effective component is cobalt rather than iron.
► H2O reforming with CHx is an essential step in the reaction.
► Acetic acid decomposition mechanism was proposed.