Experimental and theoretical study of the reactions between small neutral iron oxide clusters and carbon monoxide
文献类型：期刊论文
| 作者 | Xue, Wei1,2; Wang, Zhe-Chen1,2; He, Sheng-Gui1; Xie, Yan3; Bernstein, Elliot R.3 |
| 刊名 | Journal of the american chemical society
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000263319600043 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.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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来源：中国科学院大学
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