Theoretical studies of IM-12 zeolite for acidic catalysts
文献类型：期刊论文
| 作者 | Kang, Lihua1; Deng, Weiqiao2; Zhang, Tao3; Liu, Zhongmin3; Han, Ke-Li1 |
| 刊名 | microporous and mesoporous materials
 |
| 出版日期 | 2008-11-01 |
| 卷号 | 115期号:3页码:261-266 |
| 关键词 | IM-12 zeolite acidity density functional theory molecular dynamics |
| 产权排序 | 1;1 |
| 通讯作者 | 韩克利 |
| 英文摘要 | we theoretically investigate the properties of the im-12 to address a catalyst for acidic conversion reaction of larger organic molecules. the acidic characteristics of the im-12 are investigated by density functional theory (dft) considering both the local density and generalized gradient approximations, lda and gga, respectively. based on quantum mechanical (qm) calculation results, we find that the zeolite with all element prefers the tetrahedral (t) sites, t4 and t6, when replacing si in im-12 framework. isomorphously substituted im-12 on the t4 and t6 sites by b, al, and ga is studied, respectively. both of the sites give the bronsted acidity order: b-im-12 < ga-im-12 < al-im-12, which is the same as other zeolites. the calculated nh3 adsorption energies are compared with the calculated and experimental results of h-[al]mor [m. elanany, d.p. vercauteren, m. koyama, m. kubo, p. selvam, e. broclawik, a. miyamoto, j. mol. catal. a 243 (2006) 1; c. lee, d.j. parrillo, r.j. gorte, w.e. farneth, j. am. chem. soc. 118 (1996) 3262]. molecular dynamics (md) results show that im-12 zeolite allows the large molecules such as diisopropylbenzene (dipb) and triisopropylbellzene (tipb) to diffuse faster than those in mor zeolite and im-12 may have significant selectivity for tipb over dipb. we conclude that the im-12 with at impurity would be a good candidate for large organic molecule acidic conversion reaction. (c) 2008 elsevier inc. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, applied ; chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | isomorphously substituted zsm-5 ; canonical monte-carlo ; large-pore zeolites ; high-silica zeolite ; pfg nmr diffusion ; molecular-dynamics ; bronsted acidity ; mcm-22 zeolite ; simulation ; sites |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000259845000005 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/101129]  |
| 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 Mol React Dynam, Dalian 116023, Peoples R China 2.Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637617, Singapore 3.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 | Kang, Lihua,Deng, Weiqiao,Zhang, Tao,et al. Theoretical studies of IM-12 zeolite for acidic catalysts[J]. microporous and mesoporous materials,2008,115(3):261-266. |
| APA | Kang, Lihua,Deng, Weiqiao,Zhang, Tao,Liu, Zhongmin,&Han, Ke-Li.(2008).Theoretical studies of IM-12 zeolite for acidic catalysts.microporous and mesoporous materials,115(3),261-266. |
| MLA | Kang, Lihua,et al."Theoretical studies of IM-12 zeolite for acidic catalysts".microporous and mesoporous materials 115.3(2008):261-266. |
入库方式： OAI收割
来源：大连化学物理研究所
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