The Adsorption Behaviors of CO and H<sub>2</sub> to FeO onto CaO Surfaces: A Density Functional Theory Study
The adsorption behaviors of CO and H<sub>2</sub> to FeO onto CaO surfaces have been studied using the density functional theory (DFT) to determine the reactions of FeO by CO and H<sub>2</sub>. The adsorption mechanisms of FeO clusters on the CaO(100) and CaO(110) surfaces wer...
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MDPI AG
2023-08-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/16/5971 |
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| author | Ziming Wang Yaqiang Li Yaping Dou Kejiang Li Wanhai Yu Pengcheng Sheng |
| author_facet | Ziming Wang Yaqiang Li Yaping Dou Kejiang Li Wanhai Yu Pengcheng Sheng |
| author_sort | Ziming Wang |
| collection | DOAJ |
| description | The adsorption behaviors of CO and H<sub>2</sub> to FeO onto CaO surfaces have been studied using the density functional theory (DFT) to determine the reactions of FeO by CO and H<sub>2</sub>. The adsorption mechanisms of FeO clusters on the CaO(100) and CaO(110) surfaces were calculated first. The structure of the Ca(110) surface renders it highly chemically reactive compared with the Ca(100) surface because of low coordination. After gas adsorption, CO bonds to the O atom of FeO, forming CO<sub>2</sub> compounds in both configurations through the C atom. H<sub>2</sub> favors the O atom of FeO, forming H<sub>2</sub>O compounds and breaking the Fe-O bond. Comparing the adsorption behavior of two reducing gases to FeO on the Ca surface, the reaction of the CO molecule being adsorbed to generate CO<sub>2</sub> compounds is exothermic. The reaction of H<sub>2</sub> molecule adsorption to generate H<sub>2</sub>O compounds is endothermic. This property is essential for the inertial-collision stage of the reduction. However, the dissociation of the CO<sub>2</sub> compound from the reaction interface will overcome a high energy barrier and slow down the reduction. The H<sub>2</sub>O compound dissociates from the surface more easily, which can accelerate the reduction. |
| first_indexed | 2024-03-10T23:41:09Z |
| format | Article |
| id | doaj.art-07690b6775bd43b7aa08f419cd3bd375 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T23:41:09Z |
| publishDate | 2023-08-01 |
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| series | Molecules |
| spelling | doaj.art-07690b6775bd43b7aa08f419cd3bd3752023-11-19T02:22:41ZengMDPI AGMolecules1420-30492023-08-012816597110.3390/molecules28165971The Adsorption Behaviors of CO and H<sub>2</sub> to FeO onto CaO Surfaces: A Density Functional Theory StudyZiming Wang0Yaqiang Li1Yaping Dou2Kejiang Li3Wanhai Yu4Pengcheng Sheng5Department of Automotive Engineering, Hebei Vocational University of Technology and Engineering, Xingtai 054000, ChinaDepartment of Automotive Engineering, Hebei Vocational University of Technology and Engineering, Xingtai 054000, ChinaDepartment of Automotive Engineering, Hebei Vocational University of Technology and Engineering, Xingtai 054000, ChinaSchool of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, ChinaDepartment of Automotive Engineering, Hebei Vocational University of Technology and Engineering, Xingtai 054000, ChinaDepartment of Automotive Engineering, Hebei Vocational University of Technology and Engineering, Xingtai 054000, ChinaThe adsorption behaviors of CO and H<sub>2</sub> to FeO onto CaO surfaces have been studied using the density functional theory (DFT) to determine the reactions of FeO by CO and H<sub>2</sub>. The adsorption mechanisms of FeO clusters on the CaO(100) and CaO(110) surfaces were calculated first. The structure of the Ca(110) surface renders it highly chemically reactive compared with the Ca(100) surface because of low coordination. After gas adsorption, CO bonds to the O atom of FeO, forming CO<sub>2</sub> compounds in both configurations through the C atom. H<sub>2</sub> favors the O atom of FeO, forming H<sub>2</sub>O compounds and breaking the Fe-O bond. Comparing the adsorption behavior of two reducing gases to FeO on the Ca surface, the reaction of the CO molecule being adsorbed to generate CO<sub>2</sub> compounds is exothermic. The reaction of H<sub>2</sub> molecule adsorption to generate H<sub>2</sub>O compounds is endothermic. This property is essential for the inertial-collision stage of the reduction. However, the dissociation of the CO<sub>2</sub> compound from the reaction interface will overcome a high energy barrier and slow down the reduction. The H<sub>2</sub>O compound dissociates from the surface more easily, which can accelerate the reduction.https://www.mdpi.com/1420-3049/28/16/5971density functional theoryadsorptionH<sub>2</sub> and COFeOCaO surface |
| spellingShingle | Ziming Wang Yaqiang Li Yaping Dou Kejiang Li Wanhai Yu Pengcheng Sheng The Adsorption Behaviors of CO and H<sub>2</sub> to FeO onto CaO Surfaces: A Density Functional Theory Study Molecules density functional theory adsorption H<sub>2</sub> and CO FeO CaO surface |
| title | The Adsorption Behaviors of CO and H<sub>2</sub> to FeO onto CaO Surfaces: A Density Functional Theory Study |
| title_full | The Adsorption Behaviors of CO and H<sub>2</sub> to FeO onto CaO Surfaces: A Density Functional Theory Study |
| title_fullStr | The Adsorption Behaviors of CO and H<sub>2</sub> to FeO onto CaO Surfaces: A Density Functional Theory Study |
| title_full_unstemmed | The Adsorption Behaviors of CO and H<sub>2</sub> to FeO onto CaO Surfaces: A Density Functional Theory Study |
| title_short | The Adsorption Behaviors of CO and H<sub>2</sub> to FeO onto CaO Surfaces: A Density Functional Theory Study |
| title_sort | adsorption behaviors of co and h sub 2 sub to feo onto cao surfaces a density functional theory study |
| topic | density functional theory adsorption H<sub>2</sub> and CO FeO CaO surface |
| url | https://www.mdpi.com/1420-3049/28/16/5971 |
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