DOI: 10.1016/j.jcou.2017.05.005
Scopus记录号: 2-s2.0-85019500135
论文题名: Reaction mechanisms of methanol synthesis from CO/CO2 hydrogenation on Cu2O(111): Comparison with Cu(111)
作者: Liu Y.-M. ; Liu J.-T. ; Liu S.-Z. ; Li J. ; Gao Z.-H. ; Zuo Z.-J. ; Huang W.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2017
卷: 20 起始页码: 59
结束页码: 65
语种: 英语
英文关键词: CO2 hydrogenation
; Cu
; Cu2O
; Methanol synthesis
; Syngas
; Wgs
Scopus关键词: Carbon dioxide
; Catalyst activity
; Copper
; Density functional theory
; Hydrogenation
; Methanol
; Monte Carlo methods
; Surface reactions
; Synthesis gas manufacture
; Kinetic monte carlo simulation
; Methanol synthesis
; Primary carbon
; Reaction conditions
; Reaction mechanism
; Syn-gas
; Theoretical study
; Water gas shift (WGS) reaction
; Water gas shift
英文摘要: A systematic theoretical study was performed to investigate methanol synthesis from CO/CO2 hydrogenation and the water-gas-shift (WGS) reaction on Cu(111) and Cu2O(111) surfaces using density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations. Specifically, DFT was used to investigate methanol synthesis from CO/CO2 hydrogenation on these surfaces at P = 80 atm, T = 553 K and (CO+ CO2)/H2 = 20/80. The results show that methanol can be synthesized from CO or CO2 hydrogenation and is dependent on the catalyst's preparation as well as the active site type. Further, CO is the main carbon source when the surface is predominantly covered by Cu+ species. However, CO2 is the primary carbon source when metallic Cu covers the surface. Under the reaction conditions investigated, H2 and CO easily reduce Cu2O to metallic Cu, and the Cu+ species are stabilized by the presence of H2O, CO2, carrier (such as MgO) or alkali metals. For this reason, the scale of methanol produced from CO or CO2 hydrogenation depends on the ratio of Cu+/Cu0. © 2017 Elsevier Ltd. All rights reserved. 资助项目: National Natural Science Foundation of China
; National Natural Science Foundation of China
Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/52698
Appears in Collections: 影响、适应和脆弱性
There are no files associated with this item.
Recommended Citation:
Liu Y.-M.,Liu J.-T.,Liu S.-Z.,et al. Reaction mechanisms of methanol synthesis from CO/CO2 hydrogenation on Cu2O(111): Comparison with Cu(111)[J]. Journal of CO2 Utilization,2017-01-01,20