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	Partial oxidation of propylene catalyzed by vo3 clusters: a density functional theory study
	Wang, Zhe-Chen1,2; Xue, Wei1,2; Ma, Yan-Ping1; Ding, Xun-Lei1; He, Sheng-Gui1; Dong, Feng4; Heinbuch, Scott3; Rocca, Jorge J.3; Bernstein, Elliot R.4
刊名	Journal of physical chemistry a
	2008-07-03
卷号	112期号:26页码:5984-5993
ISSN号	1089-5639
DOI	10.1021/jp7115774
通讯作者	He, sheng-gui(shengguihe@iccas.ac.cn)
英文摘要	Density functional theory (dft) calculations are carried out to investigate partial oxidation of propylene over neutral vo3 clusters. c=c bond cleavage products ch3cho + vo2ch2 and hcho + vo2chch3 can be formed overall barrierlessly from the reaction of propylene with vo3 at room temperature. formation of hydrogen transfer products h2o + vo2c3h4, ch2=chcho + vo2h2, ch3chcho + vo2, and (ch3)(2)co + vo2 is subject to tiny (0.01 ev) or small (0.06 ev, 0.19 ev) overall free energy barriers, although their formation is thermodynamically more favorable than the formation of c=c bond cleavage products. these dft results are in agreement with recent experimental observations. vo3 regeneration processes at room temperature are also investigated through reaction of 02 with the c=c bond cleavage products vo2ch2 and vo2chch3. the following barrierless reaction channels are identified: vo2ch2 + o-2 -> vo3 + ch2o; vo2ch2 + o-2 - vo3c + h2o, vo3c + o-2 -> vo3 + co2; vo2chch3 + o-2 -> vo3 + ch3cho; and vo2chch3 + o-2 -> vo3c + ch3oh, vo3c + o-2 -> vo3 + co2. the kinetically most favorable reaction products are ch3cho, h2o, and co2 in the gas phase model catalytic cycles. the results parallel similar behavior in the selective oxidation of propylene over condensed phase v2o5/sio2 catalysts.
WOS关键词	NM SINGLE-PHOTON ; NEUTRAL VANADIUM-OXIDE ; GAS-PHASE OXIDATION ; MOLECULAR-STRUCTURE ; EQUILIBRIUM GEOMETRIES ; ELECTRONIC-STRUCTURE ; SELECTIVE OXIDATION ; ION CHEMISTRY ; X=1-4 SYSTEMS ; IRON-OXIDE
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000257155700030
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2389031
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, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 3.Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA 4.Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA
推荐引用方式 GB/T 7714	Wang, Zhe-Chen,Xue, Wei,Ma, Yan-Ping,et al. Partial oxidation of propylene catalyzed by vo3 clusters: a density functional theory study[J]. Journal of physical chemistry a,2008,112(26):5984-5993.
APA	Wang, Zhe-Chen.,Xue, Wei.,Ma, Yan-Ping.,Ding, Xun-Lei.,He, Sheng-Gui.,...&Bernstein, Elliot R..(2008).Partial oxidation of propylene catalyzed by vo3 clusters: a density functional theory study.Journal of physical chemistry a,112(26),5984-5993.
MLA	Wang, Zhe-Chen,et al."Partial oxidation of propylene catalyzed by vo3 clusters: a density functional theory study".Journal of physical chemistry a 112.26(2008):5984-5993.

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