Knowledge Management System Of Qinghai Institute of Salt Lakes,CAS
| CO adsorption, dissociation and coupling formation mechanisms on Fe2C(001) surface | |
Yu, Xiaohu1; Zhang, Xuemei1; Meng, Yan1; Zhao, Yaoping1; Li, Yuan1; Xu, Wei1; Liu, Zhong2
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| 2018-03-15 | |
| Source Publication | APPLIED SURFACE SCIENCE
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| Volume | 434Pages:464-472 |
| Subtype | Article |
| Abstract | By means of density functional theory calculations and atomic thermodynamics, we systematically investigated the CO adsorption on the Fe2C(001) surface at different coverage. It has been found that CO prefers to adsorb on the surface iron atom at low coverage (1-8 CO); CO prefers to adsorb at the bridge site of Fe and C atoms at high coverage (9-12 CO). Eight CO molecules binding on the Fe2C(001) surface is favorable thermodynamically as indicated by the stepwise adsorption energy. The phase diagram shows that addition of more CO molecules up to a number of 8 is thermodynamically favorable, and that the incremental energy gained by adding one more CO molecule is almost constant up to 4 CO molecules, decreases up to 8 CO molecules, after which it becomes thermodynamically unfavorable to add more CO molecules. Probability distribution of different singe-CO adsorbed states on the Fe2C(001) surface as function of temperature shows that CO dissociation and coupling are least preferred, indicating that carbide mechanism is not dominant in the iron-based Fischer-Tropsch synthesis reaction. The projected density of states (PDOS) was used to analyze the CO adsorption mechanism. (c) 2017 Elsevier B.V. All rights reserved. |
| Keyword | Dft Iron Carbide Fischer-tropsch Synthesis Co Adsorption Dissociation Coupling |
| WOS Headings | Science & Technology ; Physical Sciences ; Technology |
| WOS Keyword | FISCHER-TROPSCH SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; COVERAGE WATER-ADSORPTION ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; FE3O4(111) SURFACE ; BASIS-SET ; FE5C2(100) ; CATALYST ; H-2 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Chemistry ; Materials Science ; Physics |
| WOS Subject | Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter |
| WOS ID | WOS:000419116600054 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.isl.ac.cn/handle/363002/6413 |
| Collection | 青海盐湖研究所知识仓储 盐湖资源与化学实验室 |
| Affiliation | 1.Shaanxi Univ Technol, Sch Chem & Environm Sci, Shaanxi Key Lab Catalysis, Inst Theoret & Computat Chem, Hanzhong 723000, Peoples R China 2.Chinese Acad Sci, Qinghai Inst Salt Lakes, Key Lab Salt Lake Resources & Chem, Xining 810008, Qinghai, Peoples R China |
| Recommended Citation GB/T 7714 | Yu, Xiaohu,Zhang, Xuemei,Meng, Yan,et al. CO adsorption, dissociation and coupling formation mechanisms on Fe2C(001) surface[J]. APPLIED SURFACE SCIENCE,2018,434:464-472. |
| APA | Yu, Xiaohu.,Zhang, Xuemei.,Meng, Yan.,Zhao, Yaoping.,Li, Yuan.,...&Liu, Zhong.(2018).CO adsorption, dissociation and coupling formation mechanisms on Fe2C(001) surface.APPLIED SURFACE SCIENCE,434,464-472. |
| MLA | Yu, Xiaohu,et al."CO adsorption, dissociation and coupling formation mechanisms on Fe2C(001) surface".APPLIED SURFACE SCIENCE 434(2018):464-472. |
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