Conformations of polyolefins on platinum catalysts control product distribution in plastics recycling.

ABSTRACT: The design of catalysts for the chemical recycling of plastic waste will benefit greatly from an intimate knowledge of the interfacial polymer-catalyst interactions that determine reactant and product distributions. Here, we investigate backbone chain length, side chain length, and concentration effects on the density and conformation of polyethylene surrogates at the interface with Pt(111) and relate them to experimental product distributions resulting from carbon-carbon bond cleavage. Using replica-exchange molecular dynamics simulations, we characterize the polymer conformations at the interface by the distributions of trains, loops, and tails and their first moments. We find that the preponderance of short chains, in the range of 20 carbon atoms, lies entirely on the Pt surface, wherea

SUBMITTER: Zare M 

PROVIDER: S-EPMC9945165 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature