Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study
文献类型：期刊论文
| 作者 | Kang, Lihua; Han, Keli |
| 刊名 | microporous and mesoporous materials
 |
| 出版日期 | 2010 |
| 卷号 | 127期号:1-2页码:90-95 |
| 关键词 | Adsorption Zeolite Methanol Density functional study |
| 产权排序 | 1;1 |
| 通讯作者 | 韩克利 |
| 英文摘要 | the adsorption and dehydrogenation of methanol on an alkali-cation-exchanged zeolite model, m-zeolite (m = na(+), k(+), rb(+), and cs(+)), were studied using first-principles calculations based on density functional theory (dft). the adsorption energies, geometric structures, and vibrational frequencies of the transition states were computed by full-geometry optimization with a 6mr (membered-ring) cluster model. we have calculated the transition states and adsorption complexes of the reactants, transition states, and products, as well as the corresponding activation barriers and adsorption energies of the numerous reactions involved in these processes. the interaction first leads to the formation of a methanol complex, where the methanol via the oxygen atom and the alkali metal cation of the 6mr. then, a transition state involves the coordination of two hydrogen bonds. finally, the adsorbed formaldehyde and hydrogen complex is formed. the calculated results are compared with the data obtained from previous experimental studies. (c) 2009 elsevier inc. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, applied ; chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | side-chain alkylation ; to-olefin catalysis ; hydrocarbons reaction ; basic zeolites ; reaction-mechanism ; nmr-spectroscopy ; acidic mordenite ; reaction centers ; oxygen-atoms ; co-reaction |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000272070100012 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/103019]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Kang, Lihua,Han, Keli. Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study[J]. microporous and mesoporous materials,2010,127(1-2):90-95. |
| APA | Kang, Lihua,&Han, Keli.(2010).Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study.microporous and mesoporous materials,127(1-2),90-95. |
| MLA | Kang, Lihua,et al."Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study".microporous and mesoporous materials 127.1-2(2010):90-95. |
入库方式： OAI收割
来源：大连化学物理研究所
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