Interactions of phosphorous molecules with the acid sites of H-Beta zeolite: Insights from solid-state NMR techniques and theoretical calculations
文献类型：期刊论文
| 作者 | Guan, Jing; Li, Xiujie; Yang, Gang; Zhang, Weiping; Liu, Xianchun; Han, Xiuwen; Bao, Xinhe |
| 刊名 | journal of molecular catalysis a-chemical
 |
| 出版日期 | 2009-09-01 |
| 卷号 | 310期号:1-2页码:113-120 |
| 关键词 | Solid-state NMR technique Theoretical calculations Bronsted acids Lewis acids Probe molecule |
| 产权排序 | 1;1 |
| 通讯作者 | 包信和 |
| 英文摘要 | the 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | density-functional theory ; trimethylphosphine oxide ; chemical-shifts ; probe molecule ; p-31 nmr ; mas nmr ; olefin metathesis ; double-resonance ; y-zeolite ; catalysts |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000269426900014 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/102313]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China |
| 推荐引用方式 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.,...&Bao, Xinhe.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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