Water Gas Shift Reaction Activity on Fe (110): A DFT Study
Metal Fe is one of the phases existing on iron-based catalysts for a high-temperature water gas shift reaction (WGSR), but research on the activity of metal Fe in WGSR is almost not reported. In this work, the density functional theory (DFT) method was used to systematically study the reaction activ...
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MDPI AG
2021-12-01
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| author | Xiaoyan Liu Zeyu Ma Xinhua Gao Miaomiao Bai Yajun Ma Yu Meng |
| author_facet | Xiaoyan Liu Zeyu Ma Xinhua Gao Miaomiao Bai Yajun Ma Yu Meng |
| author_sort | Xiaoyan Liu |
| collection | DOAJ |
| description | Metal Fe is one of the phases existing on iron-based catalysts for a high-temperature water gas shift reaction (WGSR), but research on the activity of metal Fe in WGSR is almost not reported. In this work, the density functional theory (DFT) method was used to systematically study the reaction activity and mechanisms of WGSR on metal Fe (110), including the dissociation of H<sub>2</sub>O, the transformation of CO and the formation of H<sub>2</sub>, as well as the analysis of surface electronic properties. The results show that (1) the direct dissociation of H<sub>2</sub>O occurs easily on Fe (110) and the energy barrier is less than 0.9 eV; (2) the generation of CO<sub>2</sub> is difficult and its energy barrier is above 1.8 eV; (3) H migrates easily on the Fe surface and the formation of H<sub>2</sub> also occurs with an energy barrier of 1.47 eV. Combined with the results of Fe<sub>3</sub>O<sub>4</sub>, it can be concluded that the active phase should be Fe<sub>3</sub>O<sub>4</sub> with O vacancy defects, and the iron-rich region plays an important role in promoting the formation of H<sub>2</sub> in WGSR. |
| first_indexed | 2024-03-10T01:45:09Z |
| format | Article |
| id | doaj.art-571015ae2a8d43749676b4956ad00eec |
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| issn | 2073-4344 |
| language | English |
| last_indexed | 2024-03-10T01:45:09Z |
| publishDate | 2021-12-01 |
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| spelling | doaj.art-571015ae2a8d43749676b4956ad00eec2023-11-23T13:15:52ZengMDPI AGCatalysts2073-43442021-12-011212710.3390/catal12010027Water Gas Shift Reaction Activity on Fe (110): A DFT StudyXiaoyan Liu0Zeyu Ma1Xinhua Gao2Miaomiao Bai3Yajun Ma4Yu Meng5Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, School of Chemistry and Chemical Engineering, Yulin University, Yulin 719000, ChinaSchool of Chemical Engineering, Northwestern University, Xi’an 710069, ChinaState Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, School of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, ChinaShaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, School of Chemistry and Chemical Engineering, Yulin University, Yulin 719000, ChinaShaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, School of Chemistry and Chemical Engineering, Yulin University, Yulin 719000, ChinaShaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, School of Chemistry and Chemical Engineering, Yulin University, Yulin 719000, ChinaMetal Fe is one of the phases existing on iron-based catalysts for a high-temperature water gas shift reaction (WGSR), but research on the activity of metal Fe in WGSR is almost not reported. In this work, the density functional theory (DFT) method was used to systematically study the reaction activity and mechanisms of WGSR on metal Fe (110), including the dissociation of H<sub>2</sub>O, the transformation of CO and the formation of H<sub>2</sub>, as well as the analysis of surface electronic properties. The results show that (1) the direct dissociation of H<sub>2</sub>O occurs easily on Fe (110) and the energy barrier is less than 0.9 eV; (2) the generation of CO<sub>2</sub> is difficult and its energy barrier is above 1.8 eV; (3) H migrates easily on the Fe surface and the formation of H<sub>2</sub> also occurs with an energy barrier of 1.47 eV. Combined with the results of Fe<sub>3</sub>O<sub>4</sub>, it can be concluded that the active phase should be Fe<sub>3</sub>O<sub>4</sub> with O vacancy defects, and the iron-rich region plays an important role in promoting the formation of H<sub>2</sub> in WGSR.https://www.mdpi.com/2073-4344/12/1/27WGSRDFTFe (110)H<sub>2</sub>reaction mechanisms |
| spellingShingle | Xiaoyan Liu Zeyu Ma Xinhua Gao Miaomiao Bai Yajun Ma Yu Meng Water Gas Shift Reaction Activity on Fe (110): A DFT Study Catalysts WGSR DFT Fe (110) H<sub>2</sub> reaction mechanisms |
| title | Water Gas Shift Reaction Activity on Fe (110): A DFT Study |
| title_full | Water Gas Shift Reaction Activity on Fe (110): A DFT Study |
| title_fullStr | Water Gas Shift Reaction Activity on Fe (110): A DFT Study |
| title_full_unstemmed | Water Gas Shift Reaction Activity on Fe (110): A DFT Study |
| title_short | Water Gas Shift Reaction Activity on Fe (110): A DFT Study |
| title_sort | water gas shift reaction activity on fe 110 a dft study |
| topic | WGSR DFT Fe (110) H<sub>2</sub> reaction mechanisms |
| url | https://www.mdpi.com/2073-4344/12/1/27 |
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