Solvent Effect Inside the Nanocage of Zeolite Catalysts: A Combined Solid-State NMR Approach and Multiscale Simulation
文献类型：期刊论文
| 作者 | Yu, Zhiwu4; Li, Guangchao1,3; Yi, Xianfeng1,3; Huang, Ling1; Jiang, Jizhou2; Liu, Zhiqiang1,3; Zheng, Anmin1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
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| 出版日期 | 2017-08-10 |
| 卷号 | 121期号:31页码:16921-16931 |
| DOI | 10.1021/acs.jpcc.7b05820 |
| 文献子类 | Article |
| 英文摘要 | Solvent effect plays an important role in manipulating the chemical reactivity, equilibrium constant, and reaction rate. Such effect is observed in heterogeneous catalysis, especially for the acidic zeolite catalyst with molecularly size pores (<= 1 nm). Nevertheless, it is a great challenge to systematically investigate the intermolecular interaction and the mechanism of solvent effect on the catalytic performance inside the acidic zeolite nanocages. Here, we used the state-of-the-art solid-state NMR (SSNMR) experimental techniques combined with multiscale theoretical simulations to quantitatively investigate the solvent effect on the reactant electronic property and reaction activity. In particular, a series of C-33 CP/MAS solidstate NMR experiments with acetone probe for H-ZSM-5 zeolite were performed via changing the coadsorption amount of nitromethane solvent. It is found that the solvent effect accounts for the enhancement of the apparent Brempty setnsted acidic strength of zeolite catalysts, and thus promotes the catalytic reactivity. Furthermore, multiscale theoretical simulations for coabsorption configurations and electronic properties were employed to elucidate the mechanism of solvent effect on the zeolite catalysis. Therefore, so far for the first time the quantitative relationship between solvent effect and the catalytic performance inside the H-ZSM-5 zeolites has been established, and the mechanism of solvent effect in nanocage of zeolites was systematically, elucidated. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; C-13 CHEMICAL-SHIFT ; WAVE BASIS-SET ; THEORETICAL CALCULATION ; MONTE-CARLO ; ACIDITY CHARACTERIZATION ; MOLECULAR-DYNAMICS ; BRONSTED ACIDITY ; PORE SELECTIVITY ; PROTON-TRANSFER |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000407655900027 |
| 资助机构 | National Natural Science Foundation of China(91645112 ; National Natural Science Foundation of China(91645112 ; Natural Science Foundation of Hubei Province of China(2014CFA043 ; Natural Science Foundation of Hubei Province of China(2014CFA043 ; Key Research Program. of Frontier Sciences, CAS(QYZDB-SSW-SLH026) ; Key Research Program. of Frontier Sciences, CAS(QYZDB-SSW-SLH026) ; 21522310 ; 21522310 ; 2015CFB228) ; 2015CFB228) ; 21473244 ; 21473244 ; 51503222) ; 51503222) ; National Natural Science Foundation of China(91645112 ; National Natural Science Foundation of China(91645112 ; Natural Science Foundation of Hubei Province of China(2014CFA043 ; Natural Science Foundation of Hubei Province of China(2014CFA043 ; Key Research Program. of Frontier Sciences, CAS(QYZDB-SSW-SLH026) ; Key Research Program. of Frontier Sciences, CAS(QYZDB-SSW-SLH026) ; 21522310 ; 21522310 ; 2015CFB228) ; 2015CFB228) ; 21473244 ; 21473244 ; 51503222) ; 51503222) |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/11319]  |
| 专题 | 武汉物理与数学研究所_磁共振应用研究部 |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, Natl Ctr Magnet Resonance Wuhan, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 2.Shenzhen Univ, Coll Optoelect Engn, Shenzhen 518060, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Chinese Acad Sci, High Magnet Field Lab, Hefei 230031, Anhui, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Zhiwu,Li, Guangchao,Yi, Xianfeng,et al. Solvent Effect Inside the Nanocage of Zeolite Catalysts: A Combined Solid-State NMR Approach and Multiscale Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(31):16921-16931. |
| APA | Yu, Zhiwu.,Li, Guangchao.,Yi, Xianfeng.,Huang, Ling.,Jiang, Jizhou.,...&Zheng, Anmin.(2017).Solvent Effect Inside the Nanocage of Zeolite Catalysts: A Combined Solid-State NMR Approach and Multiscale Simulation.JOURNAL OF PHYSICAL CHEMISTRY C,121(31),16921-16931. |
| MLA | Yu, Zhiwu,et al."Solvent Effect Inside the Nanocage of Zeolite Catalysts: A Combined Solid-State NMR Approach and Multiscale Simulation".JOURNAL OF PHYSICAL CHEMISTRY C 121.31(2017):16921-16931. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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