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题名: Location, acid strength, and mobility of the acidic protons in Keggin 12-H3PW12O40: A combined solid-state NMR spectroscopy and DFT quantum chemical calculation study
作者: Yang, J;  Janik, MJ;  Ma, D;  Zheng, AM;  Zhang, MJ;  Neurock, M;  Davis, RJ;  Ye, CH;  Deng, F
刊名: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
发表日期: 2005-12-28
DOI: 10.1021/ja055925z
卷: 127, 期:51, 页:18274-18280
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Solid-state C-13 NMR experiments and quantum chemical Density Functional Theory (DFT) calculations of acetone adsorption were used to study the location of protons in anhydrous 12-tungstophosphoric acid (HPW), the mobility of the isolated and hydrated acidic protons, and the acid strength heterogeneity of the anhydrous hydroxyl groups. This study presents the first direct NMR experimental evidence that there are two types of isolated protons with different acid strengths in the anhydrous Keggin HPW. Rotational Echo DOuble Resonance (REDOR) NMR experiments combined with quantum chemical DFT calculations demonstrated that acidic protons in anhydrous HPW are localized on both bridging (O-c) and terminal (O-d) atoms of the Keggin unit. The CP/MAS NMR experiments revealed that the isolated acidic protons are immobile, but hydrated acidic protons are highly mobile at room temperature. The isotropic chemical shift of the adsorbed acetone suggested that the acid strength of the H(H2O)(n)(+) species in partially hydrated HPW is comparable to that of a zeolite, while the acidity of an isolated proton is much stronger than that of a zeolite. Isolated protons on the bridging oxygen atoms of anhydrous HPW are nearly superacidic.
关键词[WOS]: DOUBLE-RESONANCE NMR ;  TOTAL-ENERGY CALCULATIONS ;  WAVE BASIS-SET ;  IN-SITU NMR ;  H-1 MAS NMR ;  HETEROPOLY COMPOUNDS ;  DODECATUNGSTOPHOSPHORIC ACID ;  12-TUNGSTOPHOSPHORIC ACID ;  PHOSPHOTUNGSTIC ACID ;  ISOBUTANE/BUTENE ALKYLATION
语种: 英语
WOS记录号: WOS:000234258700060
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139701
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, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China
2.Univ Virginia, Dept Chem Engn, Charlottesville, VA 22904 USA
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Yang, J,Janik, MJ,Ma, D,et al. Location, acid strength, and mobility of the acidic protons in Keggin 12-H3PW12O40: A combined solid-state NMR spectroscopy and DFT quantum chemical calculation study[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2005,127(51):18274-18280.
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