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	Ubi-qep analysis for the mechanism of fischer-tropsch synthesis
	Chang, J; Teng, BT; Xiang, HW; Li, YW; Sun, YH
刊名	Acta physico-chimica sinica
	2005-11-01
卷号	21期号:11页码:1223-1228
关键词	Fischer-tropsch synthesis Co(0001) single crystal surface Ubi-qep model Reaction mechanism
ISSN号	1000-6818
DOI	10.3866/pku.whxb20051106
通讯作者	Xiang, hw(hwxiang@sxicc.ac.cn)
英文摘要	The unity bond index-quadratic exponential potential(ubi-qep) model is used to evaluate the heat of chemisorption of adsorbed species and activation barriers for the elementary reactions in the mechanisms for fischer-tropsch synthesis (fts) reaction over a model catalyst co(0001), including carbide mechanism, hydroxycarbene mechanism, and co insertion mechanism. it is demonstrated that the reaction pathway for the formation of hydrocarbons proposed in the carbide mechanism is energetically favorable. the insertion of co is the pathway for the formation of oxygenations. dissociation of adsorbed co and hydrogenation of c-ads have higher activation barriers than other elementary steps in the reaction pathway. the energetically preferred pathway to initiate the carbon chain growth is via insertion of ch2, ads intermediate into the carbon-metal bond of ch3, ads d or ch2, (ads) group. the activation barrier for termination of carbon chain propagation by beta-h elimination is lower than hydrogenation. the olefins and oxygenates in the primary products during fts are apt to conduct the secondary reaction via readsorption on the catalyst surface because of its low active energies. compared with fe/w(110), the activation barriers for chx, ads hydrogenations and ch2, ads insertion are lower on co(0001), which results in higher selectivity of methane and more yield of heavy hydrocarbons.
WOS关键词	BOND-ORDER-CONSERVATION ; HYDROCARBON SYNTHESIS ; METHANE ACTIVATION ; CO(0001) SURFACES ; METAL-SURFACES ; CARBON ; CO ; CHEMISORPTION ; ENERGIES ; HYDROGEN
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
语种	英语
出版者	PEKING UNIV PRESS
WOS记录号	WOS:000233313800006
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2378168
专题	中国科学院大学
通讯作者	Xiang, HW
作者单位	1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Chang, J,Teng, BT,Xiang, HW,et al. Ubi-qep analysis for the mechanism of fischer-tropsch synthesis[J]. Acta physico-chimica sinica,2005,21(11):1223-1228.
APA	Chang, J,Teng, BT,Xiang, HW,Li, YW,&Sun, YH.(2005).Ubi-qep analysis for the mechanism of fischer-tropsch synthesis.Acta physico-chimica sinica,21(11),1223-1228.
MLA	Chang, J,et al."Ubi-qep analysis for the mechanism of fischer-tropsch synthesis".Acta physico-chimica sinica 21.11(2005):1223-1228.

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