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题名: Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe
作者: Sun, Keju1, 2;  Su, Weiguang1, 2;  Fan, Fengtao1, 2;  Feng, Zhaochi1;  Jansen, Tonek A. P. J.;  van Santen, Rutger A.;  Li, Can1
通讯作者: R.A.van Santen ;  李灿
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2008-02-14
DOI: 10.1021/jp709635f
卷: 112, 期:6, 页:1352-1358
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 503
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000252967900034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/101309
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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