Ubi-qep analysis for the mechanism of fischer-tropsch synthesis
文献类型：期刊论文
| 作者 | Chang, J; Teng, BT; Xiang, HW; Li, YW; Sun, YH |
| 刊名 | Acta physico-chimica sinica
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000233313800006 |
| 出版者 | PEKING UNIV PRESS |
| URI标识 | http://www.irgrid.ac.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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来源：中国科学院大学
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