DOI: 10.1016/j.jcou.2016.02.010
Scopus记录号: 2-s2.0-84959297410
论文题名: A computational study of adsorption and activation of CO2 and H2 over Fe(100) surface
作者: Wang H. ; Nie X. ; Guo X. ; Song C.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2016
卷: 15 语种: 英语
英文关键词: Adsorption
; Carbon dioxide
; Density functional theory
; Fe
; Hydrogen
Scopus关键词: Adsorption
; Atoms
; Carbon
; Chemical activation
; Computation theory
; Density functional theory
; Gas adsorption
; Hydrogen
; Iron
; Adsorption strength
; Catalyst surfaces
; Computational studies
; Metal surfaces
; Periodic density functional theory calculations
; Second layer
; Stable adsorption
; Surface coverages
; Carbon dioxide
英文摘要: Graphical abstract: Periodic density functional theory calculations were performed to investigate the adsorption and activation of CO2 and H2 over Fe(100) surface. Four stable adsorption configurations of CO2 were identified and the energetically most stable adsorption was found to occur on the 4-fold hollow site where the C atom of CO2 sits right above the second layer Fe atom and the two O atoms bound at the center of two FeFe bridge bonds on the surface. H2 molecule dissociates to H* atoms upon adsorption. Only when H2 adsorbs on the top sites of the metal surface it can be stabilized in an associative or molecular form. Small energy barriers were found for H2 dissociation on Fe(100) which indicates that H2 dissociates very fast on the catalyst surface. CO2 adsorption stability could be influenced by the surface coverage of H*. We observed a significant decrease of CO2 adsorption strength when surface H* coverage becomes higher than 2/3 ML. © 2016 Elsevier Ltd. 资助项目: National Natural Science Foundation of China
; National Natural Science Foundation of China
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/52894
Appears in Collections: 影响、适应和脆弱性