The in-situ effect of H2S on the decomposition of natural rubber and catalyst activity

Liu, Bei; Han, Yang; Qiao, Lei; Bikane, Kagiso; Yu, Jie; Sun, Lushi

doi:10.1016/j.chemosphere.2021.131252

Cited by 9 publications

(1 citation statement)

References 47 publications

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“…Computer simulation has always played an indispensable role in the fields of materials and chemical engineering, especially for complex systems or processes that are difficult to carry out in experiment. , The calculation work related to the pyrolysis process and reaction mechanism of the waste tire system has reported in recent years, and most of the work is reactive force field (ReaxFF) molecular dynamics (MD) simulation. − The ReaxFF MD can efficiently study the product distribution of the pyrolysis process under different reaction conditions and provide theoretical guidance on the experiment . However, due to the lack of a set of dedicated ReaxFF parameters for the waste tire system, it is difficult to use this method to effectively study the reaction pathway of specific products.…”

Section: Introductionmentioning

confidence: 99%

Formation Mechanism of Monocyclic Aromatic Hydrocarbons during Pyrolysis of Styrene Butadiene Rubber in Waste Passenger Car Tires

Zheng

Yao

et al. 2022

ACS Omega

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The production of aromatic hydrocarbons from the waste tire pyrolysis attracts more and more attention because of its tremendous potential. Based on styrene-butadiene rubber (SBR), which is the main rubber in the waste passenger car tires, this work studies the temperature influence on primary pyrolysis product distribution by experimental techniques (Py-GC/MS, TG−MS), and then, the formation mechanism of monocyclic aromatic hydrocarbons (MAHs) observed in the experiment was analyzed by first-principles calculations. The experimental results show that the MAHs during the pyrolysis mainly include styrene, toluene, and xylene, and subsequent calculations showed that these compounds were formed through a series of primary and secondary reactions. The formation pathways of these typical MAHs were studied via the reaction energy barrier analysis, respectively. It shows that the MAHs were not only derived from the benzene ring in the SBR chain but also generated from short-chain alkenes through the Diels−Alder reaction. The obtained pyrolysis reaction mechanism provides theoretical guidance for the regulation of the pyrolysis product distribution of MAHs.

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