Mechanistic exploration of polytetrafluoroethylene thermal plasma gasification through multiscale simulation coupled with experimental validation

Chu Chu, Long Long Ma, Hyder Alawi, Wenchao Ma (), YiFei Zhu, Junhao Sun, Yao Lu, Yixian Xue and Guanyi Chen
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Chu Chu: Tianjin University/Tianjin Key Lab of Biomass/Wastes Utilization
Long Long Ma: Southeast University
Hyder Alawi: Tianjin University/Tianjin Key Lab of Biomass/Wastes Utilization
Wenchao Ma: Tianjin University/Tianjin Key Lab of Biomass/Wastes Utilization
YiFei Zhu: Xi’an Jiaotong University
Junhao Sun: Postdoctoral Programme, Guosen Securities
Yao Lu: Hebei University of Technology
Yixian Xue: Tianjin University/Tianjin Key Lab of Biomass/Wastes Utilization
Guanyi Chen: Tianjin University/Tianjin Key Lab of Biomass/Wastes Utilization

Nature Communications, 2024, vol. 15, issue 1, 1-16

Abstract: Abstract The ever-growing quantities of persistent Polytetrafluoroethylene (PTFE) wastes, along with consequential ecological and human health concerns, stimulate the need for alternative PTFE disposal method. The central research challenge lies in elucidating the decomposition mechanism of PTFE during high-temperature waste treatment. Here, we propose the PTFE microscopic thermal decomposition pathways by integrating plasma gasification experiments with multi-scale simulations strategies. Molecular dynamic simulations reveal a pyrolysis—oxidation & chain-shortening—deep defluorination (POCD) degradation pathway in an oxygen atmosphere, and an F abstraction—hydrolysis—deep defluorination (FHD) pathway in a steam atmosphere. Density functional theory computations demonstrate the vital roles of 1O2 and ·H radicals in the scission of PTFE carbon skeleton, validating the proposed pathways. Experimental results confirm the simulation results and show that up to 80.12% of gaseous fluorine can be recovered through plasma gasification within 5 min, under the optimized operating conditions determined through response surface methodology.

Date: 2024
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DOI: 10.1038/s41467-024-45077-6

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