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A Comparative Ab Initio Study of Anhydrous Dehydrogenation of Linear-Chain Alcohols on Cu(110)

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The catalytic behavior of Cu surfaces in the anhydrous production of aldehydes from alcohols, a process of industrial significance, is puzzling: the two simplest alcohols (methanol and ethanol) show dramatically… Click to show full abstract

The catalytic behavior of Cu surfaces in the anhydrous production of aldehydes from alcohols, a process of industrial significance, is puzzling: the two simplest alcohols (methanol and ethanol) show dramatically different decomposition behavior on Cu. Here, we study the thermodynamic and kinetic processes involved in the anhydrous dehydrogenation of linear-chain alcohols including methanol, ethanol, 1-propanol, and 1-butanol on the Cu(110) surface using multiscale approaches. First, we obtain the adsorption structures and energies of the reaction intermediates, in which van der Waals (vdW) interactions play a crucial role. Then, we determine the kinetic barriers for the two dehydrogenation steps, namely, the O–H and the subsequent C–H bond-breaking on Cu. The reaction of methoxy-to-formaldehyde has a rather high-energy transition state, in contrast to that of alkoxide-to-aldehyde in the longer-chain systems. This difference qualitatively explains the lower production efficiency of formaldehyde on Cu. Fina...

Keywords: chain; dehydrogenation; dehydrogenation linear; anhydrous dehydrogenation; chain alcohols; linear chain

Journal Title: Journal of Physical Chemistry C
Year Published: 2018

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