Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe
文献类型：期刊论文
| 作者 | Sun, Keju1,2; Su, Weiguang1,2; Fan, Fengtao1,2; Feng, Zhaochi1; Jansen, Tonek A. P. J.; van Santen, Rutger A.; Li, Can1 |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2008-02-14 |
| 卷号 | 112期号:6页码:1352-1358 |
| 产权排序 | 1;1 |
| 通讯作者 | r.a.van santen ; 李灿 |
| 英文摘要 | the location of mg cations in the channel of mordenite zeolite was studied using a combination of dft simulations and ir spectroscopy of adsorbed co. the calculated adsorption energies and frequencies of co on mg cations are in good agreement with the results from the ir spectra of adsorbed co. it is found that the mg cations can occupy the sites a, c, d and e in mordenite and the distribution of the mg cations in these sites follows the priority order, site c > site a > site d and site e. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | initio molecular-dynamics ; periodic dft calculations ; total-energy calculations ; set model chemistry ; wave basis-set ; ab-initio ; carbon-monoxide ; visible-light ; framework ; cluster |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000252967900034 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/101309]  |
| 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 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Eindhoven Univ Technol, Dept Chem Engn & Chem Mol Heterogeneous Catalysis, NL-5600 MB Eindhoven, Netherlands |
| 推荐引用方式 GB/T 7714 | Sun, Keju,Su, Weiguang,Fan, Fengtao,et al. Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe[J]. journal of physical chemistry a,2008,112(6):1352-1358. |
| APA | Sun, Keju.,Su, Weiguang.,Fan, Fengtao.,Feng, Zhaochi.,Jansen, Tonek A. P. J..,...&Li, Can.(2008).Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe.journal of physical chemistry a,112(6),1352-1358. |
| MLA | Sun, Keju,et al."Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe".journal of physical chemistry a 112.6(2008):1352-1358. |
入库方式： OAI收割
来源：大连化学物理研究所
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