Volatile Organic Compounds (VOCs) are pervasive environmental pollutants with significant implications for air quality and human health. The development of effective technologies for VOC degradation is essential to mitigate their adverse effects. Microwave plasma technology has emerged as a promising solution for VOC abatement due to its ability to generate highly reactive species at ambient conditions, enabling efficient decomposition of VOCs into harmless byproducts. Concurrently, Density Functional Theory (DFT) has become a critical tool for understanding the molecular-level mechanisms of VOC degradation, providing insights into reaction pathways and energy dynamics. This study explores the integration of microwave plasma experiments with DFT simulations to investigate the degradation mechanisms of VOCs under plasma conditions. DFT calculations of microwave plasma degradation for toluene are performed. The results show that on the one hand, toluene can undergo ring-opening. Then, these active molecules or groups react with active free radicals and are ultimately oxidized into CO₂ and H₂O. On the other hand, VOC gas molecules react with active free radicals (O, OH) generated by background gas (O₂ and H₂O) through oxidation reactions, generating organic intermediates such as benzene, benzyl alcohol, and benzoic acid, respectively, which are finally oxidized into CO₂ and H₂O. Our theoretical research results are expected to provide profound insights into the degradation mechanisms of these aromatic hydrocarbon VOCs through microwave plasma and also contribute to a better understanding of the further degradation mechanisms of air pollutants at the molecular level.

To investigate the combustion characteristics of moxa under a nitrogen atmosphere, this study employed an integrated approach combining experimental and theoretical analysis. Twelve moxa floss samples with different leaf-to-floss ratios, geographical origins, and storage durations were selected for thermogravimetric analysis (TGA) and Fourier transform infrared spectroscopy (FTIR) of their carbonized products in nitrogen environment. Through TG-DTG analysis, the thermal degradation patterns of the twelve moxa floss samples under nitrogen atmosphere were systematically examined to elucidate their pyrolysis behaviors, with particular emphasis on the influence of pyrolysis temperature and leaf-to-floss ratio on combustion characteristics. The pyrolysis process occurred in three distinct stages, with the most significant mass loss (120–430 °C) observed in the second stage. Higher leaf–fiber ratios and longer storage years were found to promote more complete pyrolysis. Kinetic analysis was performed to fit thermogravimetric data, establishing a reaction kinetic model for moxa pyrolysis. Results indicated that samples with higher leaf–fiber ratios required greater activation energy, while storage duration showed negligible impact. Notably, Nanyang moxa demanded higher pyrolysis energy than Qichun moxa. FTIR analysis identified the primary components of carbonized products as water, ester compounds, flavonoids, and cellulose. These findings suggest that moxa carbonization products retain chemical reactivity, demonstrating potential applications in adsorption and catalysis processes.