Abstract
ABSTRACT Based on the Thermal Decomposition of Xishan coal Experiments and ReaxFF MD Simulations, the study investigated the processes and product changes in the thermal decomposition of coal and the pyrolysis of coal with Na2SO4. The results indicate that the initial temperature of thermal decomposition of Xishan coal is around 300 °C in experiments and approximately 1600 K in molecular simulations. The addition of Na2SO4 advances the initial pyrolysis temperature and promotes the generation of total number and types of products. Xishan coal pyrolysis generates a large number of small molecular gases and free radicals, and the addition of Na2SO4 promotes the generation of CO, CH4, and H2S, as well as the accumulation of a significant number of free radicals. Free Na mainly affects the evolution of N elements, promoting the formation of N into amino groups, and Na easily combines with sulfur-containing intermediates. Through the extraction of sulfur-containing intermediates and the analysis of the influence of free radicals, it was found that S elements Xishan coal ultimately forms H2S. This study microscopically confirms that in the coal with Na2SO4 system, H2S originates from the hybridised sulfur atoms in the carbon chain and free SO 4 2 − .
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