Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe

Sun  KJ; Su  WG; Fan  FTFeng  ZCJansen  TAPJvan Santen  RALi  C

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Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe

机译：利用CO吸附探针进行红外光谱和密度泛函理论模拟研究了Mg阳离子在丝光沸石沸石中的位置

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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.

机译：采用DFT模拟和吸附CO的红外光谱相结合，研究了Mg阳离子在丝光沸石沸石通道中的位置。计算出的一氧化碳对镁阳离子的吸附能和频率与吸附一氧化碳的红外光谱结果吻合较好。研究发现，镁阳离子可以占据丝光镁矿中的A、C、D和E位点，并且这些位点中镁阳离子的分布遵循优先顺序，位点C>位点A>位点D和位点E。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第6期|1352-1358|共7页
作者
Sun KJ; Su WG; Fan FTFeng ZCJansen TAPJvan Santen RALi C;
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作者单位

Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China;

Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China;

Eindhoven Univ Technol, Dept Chem Engn & Chem Mol Heterogeneous Catalysis, NL-5600 MB Eindhoven, Netherlands;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
INITIO MOLECULAR-DYNAMICS; PERIODIC DFT CALCULATIONS; TOTAL-ENERGY CALCULATIONS; SET MODEL CHEMISTRY; WAVE BASIS-SET; AB-INITIO; CARBON-MONOXIDE; VISIBLE-LIGHT; FRAMEWORK; CLUSTER;

机译：初始分子动力学;定期 DFT 计算;总能量计算;设置模型化学;波浪基差-设置;AB-INITIO;一氧化碳;可见光;框架;簇;

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Location of Mg cations in mordenite zeolite studied by IR spectroscopy and density functional theory simulations with a CO adsorption probe

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