CO adsorption, dissociation and coupling formation mechanisms on Fe2C(001) surface

CORC > 青海盐湖研究所 > 中国科学院青海盐湖研究所 > 青海盐湖研究所知识仓储

	CO adsorption, dissociation and coupling formation mechanisms on Fe2C(001) surface
	Yu, Xiaohu 1; Zhang, Xuemei 1; Meng, Yan 1; Zhao, Yaoping 1; Li, Yuan 1; Xu, Wei 1; Liu, Zhong 2
刊名	APPLIED SURFACE SCIENCE
	2018-03-15
卷号	434 页码:464-472
关键词	Dft Iron Carbide Fischer-tropsch Synthesis Co Adsorption Dissociation Coupling
文献子类	Article
英文摘要	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.
WOS关键词	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
WOS研究方向	Chemistry ; Materials Science ; Physics
语种	英语
WOS记录号	WOS:000419116600054
内容类型	期刊论文
源URL	[http://ir.isl.ac.cn/handle/363002/6413]
专题	青海盐湖研究所_青海盐湖研究所知识仓储青海盐湖研究所_盐湖资源与化学实验室
作者单位	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
推荐引用方式 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.