In this work, the pyrolysis of natural rubber (NR) under N₂ and H₂S atmosphere was performed to illustrate the possible effect of H₂S on NR decomposition with and without catalysts. A molecular dynamics simulation based on reactive force field (ReaxFF) was also conducted to understand the interaction mechanism between H₂S and intermediates from NR decomposition. Furthermore, the catalytic decomposition of NR under H₂S atmosphere and the adsorption characteristics of H₂S by zeolites alone were also carried out to investigate the effect of catalysts on sulfur behavior and the reversed effect of H₂S on catalyst activity. This work revealed that the introduction of H₂S can influence the yields of pyrolytic oil and gas, as well as composition of the oil. Combining experimental and simulation studies, H₂S can interact with intermediates from NR decomposition forming sulfur-containing substances in pyrolytic oil. The H₂S adsorption experiments by various catalysts revealed that catalysts can chemically adsorb H₂S. The introduction of Zn can promote the adsorption ability by reacting with sulfur-containing substances to generate ZnS, with the desulfurization effect following the order of 3Zn/ZSM5 > ZSM5 > 3ZnO/ZSM5.

在这项工作中，在 N ₂和 H ₂ S 气氛下进行了天然橡胶 (NR) 的热解，以说明 H ₂ S 在使用和不使用催化剂的情况下对 NR 分解的可能影响。还进行了基于反应力场 (ReaxFF) 的分子动力学模拟，以了解 H ₂ S 与来自 NR 分解的中间体之间的相互作用机制。此外，还进行了H ₂ S 气氛下 NR 的催化分解和沸石单独对 H ₂ S的吸附特性，以研究催化剂对硫行为的影响和 H ₂的逆向作用。S 关于催化剂活性。这项工作表明，H ₂ S的引入会影响热解油气的产率以及油的组成。结合实验和模拟研究，H ₂ S 可以与NR 分解产生的中间体相互作用，形成热解油中的含硫物质。各种催化剂对H ₂ S的吸附实验表明，催化剂可以化学吸附H ₂ S。Zn的引入可以通过与含硫物质反应生成ZnS来提高吸附能力，脱硫效果依次为3Zn/ZSM5 > ZSM5 > 3ZnO/ZSM5。