The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study
文献类型：期刊论文
| 作者 | Zhou, Danhong; Zhang, Yuan; Zhu, Hongyuan; Ma, Ding; Bao, Xinihe |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2007-02-08 |
| 卷号 | 111期号:5页码:2081-2091 |
| 英文摘要 | the geometry and binding characteristic of mo-oxo species anchored in the channels of h-zsm5 zeolites were investigated by the density functional theory (dft) method. the structures of the (moo2)(2+) monomer and the (mo2o5)(2+) dimer were optimized based on the 6t cluster model. the calculations revealed that the (mo2o5)(2+) dimer preferred to form at the next-next-near-deighbor-positioned bronsted acid sites. the calculated raman vibrational frequencies are in good agreement with the experimental result. the binding characteristics and electronic configurations of the (moo2)(2+) monomer and the (mo2o5)(2+) dimer were examined by using natural bond orbital (nbo) analysis. the homo (highest occupied molecular orbital) in (mo2o5)(2+)/zsm5 is related to the p orbital of the framework oxygen, whereas the lumo (lowest unoccupied molecular orbital))21 is assigned to the antibonded pi orbital of the mo o triple bond. the reactivity of the (mo2o5 dimer toward methane c-h bond dissociation was examined, and the transition state was determined with an activation energy of 63.5 kcal/mol. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | methane dehydro-aromatization ; bronsted acid sites ; mo/hzsm-5 catalysts ; zsm-5 zeolite ; hzsm-5 zeolite ; activation ; conversion ; benzene ; dehydrogenation ; mo/zsm-5 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000245005600038 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140622]  |
| 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 | 1.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China 2.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 | Zhou, Danhong,Zhang, Yuan,Zhu, Hongyuan,et al. The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study[J]. journal of physical chemistry c,2007,111(5):2081-2091. |
| APA | Zhou, Danhong,Zhang, Yuan,Zhu, Hongyuan,Ma, Ding,&Bao, Xinihe.(2007).The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study.journal of physical chemistry c,111(5),2081-2091. |
| MLA | Zhou, Danhong,et al."The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study".journal of physical chemistry c 111.5(2007):2081-2091. |
入库方式： OAI收割
来源：大连化学物理研究所
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