DOI: 10.1016/j.jcou.2016.02.008
Scopus记录号: 2-s2.0-84959906229
论文题名: Mechanistic insights into the Cu(I) oxide-catalyzed conversion of CO2 to fuels and chemicals: A DFT approach
作者: Mishra A.K. ; De Leeuw N.H.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2016
卷: 15 语种: 英语
英文关键词: CO2 hydrogenation
; Copper oxide
; DFT-D
; Formate
; Formic acid
Scopus关键词: Copper oxides
; Density functional theory
; Formic acid
; Hydrogenation
; Surface reactions
; Acid moiety
; Adsorbed CO
; Catalyzed conversion
; Dispersive forces
; Formate
; Hubbard
; Reaction mechanism
; Surface hydrogen
; Carbon dioxide
英文摘要: Graphical abstract: Periodic, self-consistent, density functional theory calculations with corrections via a Hubbard U parameter, and inclusion of dispersive forces (DFT-D2), have been employed to study CO2 activation and conversion on the Cu2O (111) surface. CO2 hydrogenation on the Cu2O (111) surface was investigated systematically, and the respective microscopic reaction mechanisms were elucidated. We show that, whereas CO2 dissociation is not energetically allowed on the Cu2O (111) surface, CO2 hydrogenation to a formate intermediate is more favourable than the formation of a carboxyl intermediate. Further hydrogenation from formate to formic acid is energetically allowed, where formate combines with strongly adsorbed surface hydrogen to form bidentate formic acid moieties. Formation of both the formate and the formic acid from adsorbed CO2 and surface hydrogen are exothermic reactions. © 2016 The Authors. 资助项目: Engineering and Physical Sciences Research Council
; Engineering and Physical Sciences Research Council
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/52905
Appears in Collections: 影响、适应和脆弱性
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Recommended Citation:
Mishra A.K.,De Leeuw N.H.. Mechanistic insights into the Cu(I) oxide-catalyzed conversion of CO2 to fuels and chemicals: A DFT approach[J]. Journal of CO2 Utilization,2016-01-01,15