Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation
The development and utilization of high‑sulfur iron ore in China has provided abundant raw materials for the iron and steel industry, but it has also created severe environmental challenges, particularly in controlling sulfur dioxide emissions. Although the current sulfur-fixation technology has mad...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-03-01
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| Series: | Fuel Processing Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0378382024001413 |
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| author | Xiaojiao Chen Yuming Ren Wenjun Gao Na Zhao |
| author_facet | Xiaojiao Chen Yuming Ren Wenjun Gao Na Zhao |
| author_sort | Xiaojiao Chen |
| collection | DOAJ |
| description | The development and utilization of high‑sulfur iron ore in China has provided abundant raw materials for the iron and steel industry, but it has also created severe environmental challenges, particularly in controlling sulfur dioxide emissions. Although the current sulfur-fixation technology has made some progress, it still has limitations such as low efficiency and less stability. This study will in-depth explore the mechanism of in-situ sulfur fixation with the aim of solving aforementioned issues and realizing the transition from terminal desulphurization to process control. Firstly, the effects of oxidation roasting temperature, oxygen concentration, gas flow rate and sulfur-fixation agent concentration on the sulfur-fixation efficiency were investigated to determine the regulation mechanism of sulfur fixation technology. Moreover, the sulfur-fixation activities of CaO and MgO were also compared in depth by Density Functional Theory (DFT) calculation in terms of surface adsorption energy, transition state and partitioned density of states (PDOS). Finally, the sulfur-fixation mechanism was analyzed in depth by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) tests in terms of phase composition, crystal structure and surface morphology. Therefore, the work will present basic theory and systematic guidance for in-site sulfur-fixation of high‑sulfur iron ore under oxidation roasting process. |
| format | Article |
| id | doaj-art-fb95cae62446426bb68fa03597f6186d |
| institution | Kabale University |
| issn | 0378-3820 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Fuel Processing Technology |
| spelling | doaj-art-fb95cae62446426bb68fa03597f6186d2025-01-15T04:11:32ZengElsevierFuel Processing Technology0378-38202025-03-01267108171Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculationXiaojiao Chen0Yuming Ren1Wenjun Gao2Na Zhao3School of Environmental and Chemical Engineering, Shenyang ligong University, Shenyang 11159, PR China; Corresponding authors.School of Environmental and Chemical Engineering, Shenyang ligong University, Shenyang 11159, PR ChinaSchool of Environmental and Chemical Engineering, Shenyang ligong University, Shenyang 11159, PR ChinaSchool of Resources & Civil Engineering, Northeastern University, Shenyang 110819, PR China; Corresponding authors.The development and utilization of high‑sulfur iron ore in China has provided abundant raw materials for the iron and steel industry, but it has also created severe environmental challenges, particularly in controlling sulfur dioxide emissions. Although the current sulfur-fixation technology has made some progress, it still has limitations such as low efficiency and less stability. This study will in-depth explore the mechanism of in-situ sulfur fixation with the aim of solving aforementioned issues and realizing the transition from terminal desulphurization to process control. Firstly, the effects of oxidation roasting temperature, oxygen concentration, gas flow rate and sulfur-fixation agent concentration on the sulfur-fixation efficiency were investigated to determine the regulation mechanism of sulfur fixation technology. Moreover, the sulfur-fixation activities of CaO and MgO were also compared in depth by Density Functional Theory (DFT) calculation in terms of surface adsorption energy, transition state and partitioned density of states (PDOS). Finally, the sulfur-fixation mechanism was analyzed in depth by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) tests in terms of phase composition, crystal structure and surface morphology. Therefore, the work will present basic theory and systematic guidance for in-site sulfur-fixation of high‑sulfur iron ore under oxidation roasting process.http://www.sciencedirect.com/science/article/pii/S0378382024001413Oxidation roastingHigh‑sulfur iron oreSulfur-fixation reactionDensity Functional TheoryCaO and MgO |
| spellingShingle | Xiaojiao Chen Yuming Ren Wenjun Gao Na Zhao Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation Fuel Processing Technology Oxidation roasting High‑sulfur iron ore Sulfur-fixation reaction Density Functional Theory CaO and MgO |
| title | Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation |
| title_full | Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation |
| title_fullStr | Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation |
| title_full_unstemmed | Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation |
| title_short | Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation |
| title_sort | study of the mechanism of high efficient in situ so2 fixation during oxidative roasting of high sulfur iron ores and dft calculation |
| topic | Oxidation roasting High‑sulfur iron ore Sulfur-fixation reaction Density Functional Theory CaO and MgO |
| url | http://www.sciencedirect.com/science/article/pii/S0378382024001413 |
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