Abstract
The Horiuti–Polanyi and non-Horiuti–Polanyi mechanisms are thoroughly examined and compared for the hydrogenation of C2 hydrocarbons using DFT calculations.
Highlights
In addition to the selective hydrogenation of aldehydes and ketones, another large group of hydrogenation reactions in the industry is the selective hydrogenation of alkynes, and the catalysts used in the industry mainly consist of Pd alloyed with other metals
The Horiuti–Polanyi and non-Horiuti–Polanyi mechanisms have been examined with respect to the hydrogenation of acetylene on Cu(211), Ag(211) and Au(211) surfaces, in order to further investigate the universality of the trends of the 1512 | Catal
On Cu(211), the hydrogenation of C2 species was found to follow the Horiuti–Polanyi mechanism, whilst on Ag(211) the non-Horiuti–Polanyi mechanism is preferred for all the hydrogenation pathways of C2 species
Summary
In addition to the selective hydrogenation of aldehydes and ketones, another large group of hydrogenation reactions in the industry is the selective hydrogenation of alkynes, and the catalysts used in the industry mainly consist of Pd alloyed with other metals. One can see from the above results that supported Cu, Ag and Au catalysts all show high selectivity but lower activity than those conventional heterogeneous PGM catalysts, e.g. Pd and Pt. Recent studies by Vilé et al, combining experiments and theoretical calculations, found that the hydrogenation of propyne over Ag follows the non-Horiuti–Polanyi mechanism.[34] it is of interest to extend our findings from the hydrogenation of α,β-unsaturated aldehydes to the hydrogenation of other unsaturated hydrocarbon and from the effect of surface structures to the effect of using different metal catalysts, in order to obtain a more complete picture of the mechanisms involved and, more importantly, the trends of the activity and selectivity of heterogeneous hydrogenation reactions. In order to obtain the corresponding activity and selectivity of C2H2 hydrogenation over each surface, the energy profiles of C2H2 hydrogenation were obtained by combining the favoured Horiuti–Polanyi/non-Horiuti–Polanyi hydrogenation pathways
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