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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
2018-03-15
Source PublicationAPPLIED SURFACE SCIENCE
Volume434Pages:464-472
SubtypeArticle
AbstractBy 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.
KeywordDft Iron Carbide Fischer-tropsch Synthesis Co Adsorption Dissociation Coupling
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS KeywordFISCHER-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 BySCI
Language英语
WOS Research AreaChemistry ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000419116600054
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://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
Affiliation1.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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