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

doi:10.1016/j.apsusc.2017.10.225

ISL OpenIR > 青海盐湖研究所知识仓储

	CO adsorption, dissociation and coupling formation mechanisms on Fe2C(001) surface
	Yu, Xiaohu; Zhang, Xuemei; Meng, Yan; Zhao, Yaoping; Li, Yuan; Xu, Wei; Liu, Zhong
	2018-03-15
发表期刊	APPLIED SURFACE SCIENCE
ISSN	0169-4332
卷号	434 页码:464-472
关键词	Dft Iron Carbide Fischer-tropsch Synthesis Co Adsorption Dissociation Coupling
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.
DOI	10.1016/j.apsusc.2017.10.225
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/6413
专题	青海盐湖研究所知识仓储盐湖资源与化学实验室
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.

条目包含的文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
CO adsorption, disso（5129KB）	期刊论文	出版稿	开放获取	CC BY-NC-SA	浏览请求全文