Conformations of polyolefins on platinum catalysts control product distribution in plastics recycling Chemical Science RSC Publishing DOI:10 1039 D2SC04772A

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• The reaction temperature was set higher than the simulation temperature.
• The reactor was sealed, purged with H2 five times, and then pressurized with 30 bar H2.
• We find that the preponderance of short chains, in the range of 20 carbon atoms, lies entirely on the Pt surface, whereas longer chains exhibit much broader distributions of conformational features.
• In other words, the product distribution is determined by the conformation of the polymer on the catalyst.

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The latter probably originate from secondary hydrogenolysis of longer initial intermediates, as shown in recent work regarding ruthenium.8 C20 substitutes part of PE on the Pt surface, reducing secondary PE hydrogenolysis products. Indeed, this explanation agrees with experiments (Fig. 12) and the MD simulations, which show that C20 dramatically changes the conformation of adsorbed PE. According to the simulations (Fig. 6 and 7), short alkanes cause longer PE loops.

This trend can be explained by the rather broad peak at lloop ≈ 110 in the conditional distribution corresponding to 50 wt% C20, as shown in Fig. We argue that at low C20 concentration (27 wt%), the surface is less covered by C20 molecules, which allows more C142 segments on the surface and thus a larger number of short loops should form in C142 (see Fig. 7c). Such conformations, however, are inhibited by the increased presence of C20 molecules at the surface at medium C20 concentration (50 wt%), resulting in fewer yet longer http://clinicapensare.com.br/sem-categoria/uk-steroidssp-com-halotest-steroids-38884536/ loops (lloop ≈ 100). At even higher C20 concentration (73%), the surface is highly covered in C20 and thus the simultaneous adsorption of both ends of C142 is inhibited, resulting in conformations without loops. Tail decreases almost linearly with increasing C20 concentration in the mixture. Polyolefins make up a major part of the plastic waste stream and chemical recovery entails catalytic clipping of their backbone; naturally, the product distribution and value depend on the position and number of C–C bonds being cleaved.