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• W2969263237 endingPage "8075" @default.
• W2969263237 startingPage "8065" @default.
• W2969263237 abstract "The use of high-sulfur petroleum coke (petcoke) as raw material in the carbon industry requires an effective desulfurization process. Hydrodesulfurization (HDS) and NH3 gaseous desulfurization are the most effective approaches. However, the S/N removal and the gasification ability of HDS and NH3 desulfurization have not been well-explored. Here, petcoke transitions were examined using the reactive force field simulation approach at a constant volume and temperature (3000 K for 250 ps). The S/N removal and transformations in HDS were thiophenic S → C1–4S, H1–2S → H2S, and pyrrolic and pyridinic N → C1–4N → HCN. Given the large H2 production from NH3 decomposition, the S/N removal and transformations in NH3 desulfurization were similar to those of HDS. However, NH compounds (NH3) directly bonded with C atoms in petcoke, adding to the coke yield but adding an additional heteroatom challenge with utilization after NH3 desulfurization. Produced C1–4N (CN, mostly) and H2 were transformed into HxC1–4N (0 < x < 5). The final stable gaseous compounds were HCN and H2S. For NH3 treatment, some NH compounds bonded with C atoms, resulting in an increased N content after NH3 desulfurization (higher coke yield compared to HDS)." @default.
• W2969263237 created "2019-08-29" @default.
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• W2969263237 date "2019-08-22" @default.
• W2969263237 modified "2023-10-17" @default.
• W2969263237 title "Reductive Gaseous (H₂/NH₃) Desulfurization and Gasification of High-Sulfur Petroleum Coke via Reactive Force Field Molecular Dynamics Simulations" @default.
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• W2969263237 doi "https://doi.org/10.1021/acs.energyfuels.9b01425" @default.
• W2969263237 hasPublicationYear "2019" @default.
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