| Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces | |
| Gong, Huiyong1,2; Yuan XZ(袁晓泽)3; Qing, Ming2; Liu, Jinjia2; Han, Xiao1,2; Wang, Hong2; Wen, XiaoDong1,2; Yang, Yong1,2; Li, Yongwang1,2 | |
| Corresponding Author | Wang, Hong([email protected]) ; Wen, Xiao-Dong([email protected]) ; Yang, Yong([email protected]) |
| Source Publication | APPLIED SURFACE SCIENCE
 |
| 2023-12-15 | |
| Volume | 640Pages:10 |
| ISSN | 0169-4332 |
| Abstract | This study employed spin-polarized density functional theory and investigated the removal of surface oxygen on Fe5C2(100) surfaces substituted with first-row transition metals. It was observed that the substituted metals with lower electronegativity, such as Cr and Mn, could hinder the removal of surface oxygen. Conversely, substituted metals with higher electronegativity, such as Co, Ni, and Cu, facilitates the removal of surface oxygen. The results revealed a clear correlation between the energy barrier for oxygen removal and the electronegativity of substituted metals, which provides a straightforward and efficient approach to estimate the energy barrier for oxygen removal on iron carbide surfaces. Furthermore, the study demonstrated that the oxygen removal pathway is dependent on the electronegativity of substituted metals. For Cr and Mn substituted surfaces (low electronegativity), the oxygen removal via CO2 pathway is preferable both in thermodynamics and kinetics, while for Cu substituted surfaces (high electronegativity), the hydrogenation of O to H2O is more favorable. These findings reveal the significance of electronic promoters in catalyst design. |
| Keyword | Transition metals Electronic effects Oxygen removal Electronegativity Bonding analysis |
| DOI | 10.1016/j.apsusc.2023.158088 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001067405000001 |
| WOS Keyword | FISCHER-TROPSCH SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; IRON-MANGANESE CATALYST ; ELASTIC BAND METHOD ; PLANE-WAVE ; FE ; PHASE ; NANOPARTICLES ; ADSORPTION |
| WOS Research Area | Chemistry ; Materials Science ; Physics |
| WOS Subject | Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter |
| Funding Project | National Key R amp; D Program of China[2022YFB4101202] ; National Science Fund for Distinguished Young Scholars[22025804] ; National Science Fund for Distinguished Young Scholars[22225206] ; National Natural Science Foundation of China[22202224] ; State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, University of Chinese Academy of Sciences ; Synfuels China, Co. Ltd. |
| Funding Organization | National Key R amp; D Program of China ; National Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China ; State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, University of Chinese Academy of Sciences ; Synfuels China, Co. Ltd. |
| Classification | 一类 |
| Ranking | 2 |
| Contributor | Wang, Hong ; Wen, Xiao-Dong ; Yang, Yong |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/92946 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China; 2.Synfuels China Co Ltd, Natl Energy Ctr Coal Liquids, Beijing 101400, Peoples R China; 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China |
| Recommended Citation GB/T 7714 | Gong, Huiyong,Yuan XZ,Qing, Ming,et al. Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces[J]. APPLIED SURFACE SCIENCE,2023,640:10.Rp_Au:Wang, Hong, Wen, Xiao-Dong, Yang, Yong |
| APA | Gong, Huiyong.,袁晓泽.,Qing, Ming.,Liu, Jinjia.,Han, Xiao.,...&Li, Yongwang.(2023).Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces.APPLIED SURFACE SCIENCE,640,10. |
| MLA | Gong, Huiyong,et al."Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces".APPLIED SURFACE SCIENCE 640(2023):10. |
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| Jp2023Fa041.pdf（9525KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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