A simulation study on the absorption of molybdenum species in the channels of HZSM-5 zeolite
文献类型：期刊论文
| 作者 | Zhou, DH; Ma, D; Liu, XC; Bao, XH |
| 刊名 | journal of molecular catalysis a-chemical
 |
| 出版日期 | 2001-03-01 |
| 卷号 | 168期号:1-2页码:225-232 |
| 关键词 | Mo/HZSM-5 mobile Mo species sorption Mote Carlo calculation |
| 英文摘要 | the monte carlo calculation method was used for the adsorption of mobile molybdenum oxide in zsm-5 zeolite pores. two models of mobile mo species were designed and their adsorptions in zsm-5 zeolite pores were investigated, respectively. the simulation calculation results suggest that the tetrahedral coordinated moo2(oh)(2) should be the possible mobile mo species in zsm-5 zeolite pores. the maximum loading of moo2(oh)(2) molecules per unit cell of zsm-5 was determined as 5, and this sorbate prefers to locate at the intersections of the straight and zigzag channels of zsm-5 zeolite. the average adsorption energy and isotherm energy per moo2(oh)(2) molecule in zsm-5 zeolite was -5.80 kcal/mol and 1.54 kcal/mol k, respectively, at 773 k. the interaction between moo2(oh)(2) and zsm-5 framework was dominated by the van der waals energy. (c) 2001 elsevier science b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | mo/hzsm-5 catalysts ; molecular-dynamics ; methane ; aromatization ; benzene ; zsm-5 ; dehydrogenation ; activation ; diffusion ; mo |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000167526500026 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139000]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, DH,Ma, D,Liu, XC,et al. A simulation study on the absorption of molybdenum species in the channels of HZSM-5 zeolite[J]. journal of molecular catalysis a-chemical,2001,168(1-2):225-232. |
| APA | Zhou, DH,Ma, D,Liu, XC,&Bao, XH.(2001).A simulation study on the absorption of molybdenum species in the channels of HZSM-5 zeolite.journal of molecular catalysis a-chemical,168(1-2),225-232. |
| MLA | Zhou, DH,et al."A simulation study on the absorption of molybdenum species in the channels of HZSM-5 zeolite".journal of molecular catalysis a-chemical 168.1-2(2001):225-232. |
入库方式： OAI收割
来源：大连化学物理研究所
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