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 |
| Published: |
Croatian Metallurgical Society
2024-01-01
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| Series: | Metalurgija |
| Subjects: | |
| Online Access: | https://hrcak.srce.hr/file/450961 |
| Summary: | 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. |
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| ISSN: | 0543-5846 1334-2576 |