Density functional theory (DFT) study on the reaction mechanism of in-situ no reduction in hydrogen rich blast furnace
Based on density functional theory and classical transition state theory, the reaction mechanism of NO reduction by H<sub>2</sub> catalyzed by coke in hydrogen rich blast furnace was investigated. The results showed that the presence of active sites on the coke surface promoted the NO re...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Croatian Metallurgical Society
2024-01-01
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| Series: | Metalurgija |
| Subjects: | |
| Online Access: | https://hrcak.srce.hr/file/450961 |
| _version_ | 1797367456367378432 |
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| author | J. K. Huang X. Li S. X. Hong T. J. Gu Y. B. Huang H. R. Wang |
| author_facet | J. K. Huang X. Li S. X. Hong T. J. Gu Y. B. Huang H. R. Wang |
| author_sort | J. K. Huang |
| collection | DOAJ |
| description | Based on density functional theory and classical transition state theory, the reaction mechanism of NO reduction by H<sub>2</sub> catalyzed by coke in hydrogen rich blast furnace was investigated. The results showed that the presence of active sites on the coke surface promoted the NO reduction reaction. Reactive oxygen species remaining on the coke edge inhibited the NO reaction after NO reduction. Both coke and H<sub>2</sub> can release edge sites by reducing reactive oxygen species, but reactive oxygen species reduction by H<sub>2</sub> requires a high barrier value of 634,3 kJ/mol, which is higher than that by coke. |
| first_indexed | 2024-03-08T17:18:36Z |
| format | Article |
| id | doaj.art-2871a5ceea064d10aec20e3da3324ec4 |
| institution | Directory Open Access Journal |
| issn | 0543-5846 1334-2576 |
| language | English |
| last_indexed | 2024-03-08T17:18:36Z |
| publishDate | 2024-01-01 |
| publisher | Croatian Metallurgical Society |
| record_format | Article |
| series | Metalurgija |
| spelling | doaj.art-2871a5ceea064d10aec20e3da3324ec42024-01-03T09:50:04ZengCroatian Metallurgical SocietyMetalurgija0543-58461334-25762024-01-01632155157Density functional theory (DFT) study on the reaction mechanism of in-situ no reduction in hydrogen rich blast furnaceJ. K. Huang0X. Li1S. X. Hong2T. J. Gu3Y. B. Huang4H. R. Wang5University of Science and Technology Liaoning School of Civil Engineering, Anshan, ChinaUniversity of Science and Technology Liaoning School of Civil Engineering, Anshan, ChinaUniversity of Science and Technology Liaoning School of Civil Engineering, Anshan, ChinaUniversity of Science and Technology Liaoning School of Civil Engineering, Anshan, ChinaUniversity of Science and Technology Liaoning School of Civil Engineering, Anshan, ChinaUniversity of Science and Technology Liaoning School of Civil Engineering, Anshan, ChinaBased on density functional theory and classical transition state theory, the reaction mechanism of NO reduction by H<sub>2</sub> catalyzed by coke in hydrogen rich blast furnace was investigated. The results showed that the presence of active sites on the coke surface promoted the NO reduction reaction. Reactive oxygen species remaining on the coke edge inhibited the NO reaction after NO reduction. Both coke and H<sub>2</sub> can release edge sites by reducing reactive oxygen species, but reactive oxygen species reduction by H<sub>2</sub> requires a high barrier value of 634,3 kJ/mol, which is higher than that by coke.https://hrcak.srce.hr/file/450961blast furnacehydrogencokeGibbs free energyNO reduction |
| spellingShingle | J. K. Huang X. Li S. X. Hong T. J. Gu Y. B. Huang H. R. Wang Density functional theory (DFT) study on the reaction mechanism of in-situ no reduction in hydrogen rich blast furnace Metalurgija blast furnace hydrogen coke Gibbs free energy NO reduction |
| title | Density functional theory (DFT) study on the reaction mechanism of in-situ no reduction in hydrogen rich blast furnace |
| title_full | Density functional theory (DFT) study on the reaction mechanism of in-situ no reduction in hydrogen rich blast furnace |
| title_fullStr | Density functional theory (DFT) study on the reaction mechanism of in-situ no reduction in hydrogen rich blast furnace |
| title_full_unstemmed | Density functional theory (DFT) study on the reaction mechanism of in-situ no reduction in hydrogen rich blast furnace |
| title_short | Density functional theory (DFT) study on the reaction mechanism of in-situ no reduction in hydrogen rich blast furnace |
| title_sort | density functional theory dft study on the reaction mechanism of in situ no reduction in hydrogen rich blast furnace |
| topic | blast furnace hydrogen coke Gibbs free energy NO reduction |
| url | https://hrcak.srce.hr/file/450961 |
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