DOI: 10.1016/j.jcou.2018.04.010
Scopus记录号: 2-s2.0-85045913923
论文题名: Rhenium-promoted selective CO2 methanation on Ni-based catalyst
作者: Yuan H. ; Zhu X. ; Han J. ; Wang H. ; Ge Q.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 26 起始页码: 8
结束页码: 18
语种: 英语
英文关键词: Bimetallic catalyst
; CO2
; Density functional theory
; Methanation
; Microkinetic model
; Ni-Re
Scopus关键词: Adatoms
; Binary alloys
; Carbon dioxide
; Chemical bonds
; Density functional theory
; Hydrogenation
; Methanation
; Rhenium
; Activation barriers
; Adsorbed species
; Bimetallic catalysts
; C-O bond cleavage
; Micro-kinetic analysis
; Microkinetic modeling
; Ni-based catalyst
; Surface coverages
; Catalyst selectivity
英文摘要: Re-doped Ni(111) (Re@Ni(111)) surface was used as a model to investigate the effect of Re on the C-O bond scission and on the selectivity of CO2 methanation on a Ni-based catalyst. Three pathways, including CO2 dissociation into CO∗followed by CO∗hydrogenation, CO2 reduction through the HCOO∗and COOH∗intermediates, were analyzed based on the results from the density functional theory calculations. The results indicate that the presence of Re significantly lowers the activation barrier of C-O bond cleavage due to the strong affinity of Re to O but has no significant effect on the hydrogenation steps. Microkinetic analysis showed that the presence of Re greatly increases the selectivity toward CH4. Analysis of surface coverage of the adsorbed species showed that CO∗and H∗were the most abundant species on the Ni(111) surface whereas appreciable amount of O adatoms were present on Re@Ni(111) in addition to CO∗and H∗, with the O adatoms on the Re sites. On both surfaces, increasing H2 partial pressure resulted in an increase in H∗coverage but decreased CO∗coverage. The strong affinity of Re toward O makes Re@Ni(111) more effective for C-O bond scission and thereby enhances methane selectivity. © 2018 Elsevier Ltd. All rights reserved. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111878
Appears in Collections: 气候减缓与适应
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作者单位: Collaborative Innovation Center of Chemical Science and Engineering, Key Laboratory for Green Chemical Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300350, China; Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901, United States
Recommended Citation:
Yuan H.,Zhu X.,Han J.,et al. Rhenium-promoted selective CO2 methanation on Ni-based catalyst[J]. Journal of CO2 Utilization,2018-01-01,26