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	Experimental and theoretical study of the reactions between small neutral iron oxide clusters and carbon monoxide
	Xue, Wei1,2; Wang, Zhe-Chen1,2; He, Sheng-Gui1; Xie, Yan3; Bernstein, Elliot R.3
刊名	Journal of the american chemical society
	2008-11-26
卷号	130期号:47页码:15879-15888
ISSN号	0002-7863
DOI	10.1021/ja8023093
通讯作者	He, sheng-gui(shengguihe@iccas.ac.cn)
英文摘要	Reactions of small neutral iron oxide clusters (feo(1-3) and fe(2)o(4,5)) with carbon monoxide (co) are investigated by experiments and first-principle calculations. the iron oxide clusters are generated by reaction of laser-ablation-generated iron plasma with o(2) in a supersonic expansion and are reacted with carbon monoxide in a fast flow reactor. detection of the neutral clusters is through ionization with vacuum uv laser (118 nm) radiation and time-of-flight mass spectrometry. the feo(2) and feo(3) neutral clusters are reactive toward co, whereas fe(2)o(4), fe(2)o(5), and possibly feo are not reactive. a higher reactivity for feo(2) [sigma(feo(2) + co) > 3 x 10(-17) cm(2)] than for feo(3) [sigma(feo(3) + co) similar to 1 x 10(-17) cm(2)] is observed. density functional theory (dft) calculations are carried out to interpret the experimental observations and to generate the reaction mechanisms. the reaction pathways with negative or very small overall barriers are identified for co oxidation by feo(2) and feo(3). the lower reactivity of feo(3) with respect to feo(2) may be related to a spin inversion process present in the reaction of feo(3) with co. significant reaction barriers are calculated for the reactions of, feo and fe(2)o(4-5) with co. the dft results are in good agreement with experimental observations. molecular-level reaction mechanisms for co oxidation by o(2), facilitated by condensed phase iron oxides as catalysts, are suggested.
WOS关键词	NM SINGLE-PHOTON ; TEMPERATURE CO OXIDATION ; GAS-PHASE OXIDATION ; EXCELLENT CATALYTIC PERFORMANCE ; DENSITY-FUNCTIONAL CALCULATIONS ; MOLECULAR-ORBITAL METHODS ; TRANSITION-METAL CATIONS ; LYING ELECTRONIC STATES ; PHOTOELECTRON-SPECTROSCOPY ; EQUILIBRIUM GEOMETRIES
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000263319600043
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2389776
专题	中国科学院大学
通讯作者	He, Sheng-Gui
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China 3.Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA
推荐引用方式 GB/T 7714	Xue, Wei,Wang, Zhe-Chen,He, Sheng-Gui,et al. Experimental and theoretical study of the reactions between small neutral iron oxide clusters and carbon monoxide[J]. Journal of the american chemical society,2008,130(47):15879-15888.
APA	Xue, Wei,Wang, Zhe-Chen,He, Sheng-Gui,Xie, Yan,&Bernstein, Elliot R..(2008).Experimental and theoretical study of the reactions between small neutral iron oxide clusters and carbon monoxide.Journal of the american chemical society,130(47),15879-15888.
MLA	Xue, Wei,et al."Experimental and theoretical study of the reactions between small neutral iron oxide clusters and carbon monoxide".Journal of the american chemical society 130.47(2008):15879-15888.

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