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Interactions of phosphorous molecules with the acid sites of H-Beta zeolite: Insights from solid-state NMR techniques and theoretical calculations
Guan, Jing; Li, Xiujie; Yang, Gang; Zhang, Weiping; Liu, Xianchun; Han, Xiuwen; Bao, Xinhe; Bao XH(包信和)
KeywordSolid-state Nmr Technique Theoretical Calculations Bronsted Acids Lewis Acids Probe Molecule
Source PublicationJOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
2009-09-01
DOI10.1016/j.molcata.2009.06.005
Volume310Issue:1-2Pages:113-120
Indexed BySCI
SubtypeArticle
Department5,8
Funding Project502,802
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; TRIMETHYLPHOSPHINE OXIDE ; CHEMICAL-SHIFTS ; PROBE MOLECULE ; P-31 NMR ; MAS NMR ; OLEFIN METATHESIS ; DOUBLE-RESONANCE ; Y-ZEOLITE ; CATALYSTS
AbstractThe local structures of various Bronsted and Lewis acid sites in H-Beta zeolite were resolved with the combined (31)p MAS NMR, (31)p-(27)Al TRAPDOR NMR experiments and theoretical calculations at different levels. In addition, the interacting mechanisms of these acid sites with probe molecules such as trimethylphosphine (TMP) and trimethylphosphine oxide (TMPO) were clarified,which greatly aids the understanding of acid catalysis. Owing to the narrow chemical shift range and close Bronsted acid strengths, only an average resonance at -4.5 ppm was observed in TMP adsorbed H-Beta zeolite, consistent with the calculated data of acidities (Substitution energies and proton affinities), geometries, adsorption energies as well as (31)p chemical shifts. However, two types of Bronsted acids were distinguished by TMPO, and the HF/DZVP2 (MP2/DZVP2) chemical shifts were calculated at 68.1 (69.5) and 69.7-72.1 (71.7-74.9)ppm, respectively. Two types of Lewis acids were identified at -32.0 and -47.0 ppm with the latter exhibiting strong (31)P-(27)Al TRAPDOR effects. With theoretical calculations, these two peaks were attributed to the extra-lattice oxo-AlOH(2+) species and the three-fold coordinated lattice-Al, extra-framework Al(OH)(3), oxo-AlO(+) species, respectively. The peak at -60.0 ppm was conventionally assigned to the TMP physisorption, but the calculations indicated that the EFAL monovalent Al(OH)(2)(+) species coordinating with two lattice-O atoms near the framework All atom can contribute to it as well. (C) 2009 Published by Elsevier B.V.
Language英语
URL查看原文
WOS IDWOS:000269426900014
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/102313
Collection中国科学院大连化学物理研究所
Corresponding AuthorBao XH(包信和)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Guan, Jing,Li, Xiujie,Yang, Gang,et al. Interactions of phosphorous molecules with the acid sites of H-Beta zeolite: Insights from solid-state NMR techniques and theoretical calculations[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2009,310(1-2):113-120.
APA Guan, Jing.,Li, Xiujie.,Yang, Gang.,Zhang, Weiping.,Liu, Xianchun.,...&包信和.(2009).Interactions of phosphorous molecules with the acid sites of H-Beta zeolite: Insights from solid-state NMR techniques and theoretical calculations.JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,310(1-2),113-120.
MLA Guan, Jing,et al."Interactions of phosphorous molecules with the acid sites of H-Beta zeolite: Insights from solid-state NMR techniques and theoretical calculations".JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 310.1-2(2009):113-120.
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