“Extracting” the Key Fragment in ETS‐10 Crystallization and Its Application in AM‐6 Assembly

Guo, Meiling; Feng, Zhaochi; Li, G Guanna; Hofmann, Jan P.; Pidko, Evgeny A.; Magusin, Pieter C. M. M.; Guo, Qiang; Weckhuysen, Bert M.; Hensen, Ejm Emiel; Fan, Fengtao; Li, C

doi:10.1002/chem.201200875

Cited by 9 publications

(7 citation statements)

References 52 publications

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“…According to recent DFT work performed at the M06-L/6-31++G(d,p) level of theory and employing the same Na-ETS-10 cluster model used in the present work [21], characteristic Si-O and Ti-O stretching vibrational modes in experimental vibrational results of ETS-10 [22,61,62] are well reproduced by the calculations. Additionally, vibrational frequencies for isolated and for adsorbed CH 4 , H 2 , N 2 , CO 2 and H 2 O species also compared well with available experimental results by correcting the vibrational modes above 1000 cm -1 using a scale factor [63], e.g.…”

Section: Vibrational Frequencies For Gaseous Hydrocarbons In Ets-10supporting

confidence: 73%

A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

2015

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High demand for economically viable separation processes like adsorptive separation for mixtures of hydrocarbons drives the need for understanding the interaction of hydrocarbons with titanosilicate adsorbents, to replace the energy intensive cryogenic hydrocarbon separation.Density functional theory (DFT) was used to optimize the geometries and calculate the enthalpies for the interactions between paraffins (C 2 H 6 , C 3 H 8 ), olefins (C 2 H 4 , C 3 H 6 ) and acetylenes (C 2 H 2 , C 3 H 4 ) with a cluster model of the Engelhard titanosilicatehaving sodium extra framework cations (Na-ETS-10). The DFT calculations were performed with theM06-L exchange correlation functional and were corrected for the basis set superposition error with the counterpoise method. The calculated enthalpies for the interaction of hydrocarbons with Na-ETS-10 decrease with the decrease in the number of carbon atoms, in the order acetylenes >olefins >paraffins,and compare well with experimental data available in the literature. The enthalpies calculated at the M06-L/6-31++G** level of theory for the two extreme cases, i.e., strongest and weakest interactions, are -62.8 kJ·mol -1 (C 3 H 4 ) and -26.9 kJ·mol -1 (C 2 H 6 ).Additionally, the calculated vibrational frequencies are in good agreement with the characteristic vibrational modes of ETS-10 and of the interactions of hydrocarbons with Na + in the 12-membered channel in ETS-10.

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Section: Vibrational Frequencies For Gaseous Hydrocarbons In Ets-10supporting

confidence: 73%

A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

2015

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“…Since the active centers in catalysis often possess the dimension feature of nanometer to atomic scale, imaging catalysts at working condition has attracted much attention nowadays [120,121]. As a powerful technique, Raman imaging has been used for the preparation and characterization of catalysts [122][123][124]. However, the spatial resolution is still too low owing to the diffraction limit.…”

Section: Uv Raman Spectroscopic Study On the Phase Transformation Of mentioning

confidence: 99%

UV Raman Spectroscopic Characterization of Catalysts and Catalytic Active Sites

et al. 2014

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UV Raman spectroscopy has been demonstrated to be a powerful technique in catalysis because it can avoid the fluorescence interference occurring in visible Raman spectroscopy and concurrently enhance the Raman scattering intensity owing to the short wavelength of the excitation laser and resonance Raman effect. This article briefly reviews the recent advances in the study on heterogeneous catalysis by UV Raman spectroscopy, including the identification of isolated transition metal ions in molecular sieves, in situ study of zeolite assembly mechanisms and catalytic reaction mechanisms, and the monitoring of the surface phase transformation of metal oxide photocatalysts. UV (resonance) Raman spectroscopy, with the power of resonance enhancement for Raman signal and the advantage of high sensitivity for surface structure, coupling with in situ methodology, can provide the information about the active sites/phase and their assembling mechanisms, which are helpful for the understanding of heterogeneous catalysis and the rational design of highly active and selective catalysts.

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“…The appearance of Ti-O stretching vibration peaks in the Raman spectrum of AM-6 is the evidence of that the ETS-10 crystals are present as nucleation cores in AM-6 structure [32]. The AM-6 formation mechanism using ETS-10 as a seed by Guo et al [32] is based on the dissolving of the external surfaces of ETS-10 into small pieces, which would serve as nucleation sites for AM-6 crystal synthesis.…”

Section: Resultsmentioning

confidence: 97%

“…The AM-6 formation mechanism using ETS-10 as a seed by Guo et al [32] is based on the dissolving of the external surfaces of ETS-10 into small pieces, which would serve as nucleation sites for AM-6 crystal synthesis. It is known from the literature that the dissolution rates of vanadium sources (i.e., VOSO 4 and V 2 O 5 ) differ from each other during AM-6 synthesis.…”

Section: Resultsmentioning

confidence: 99%

Secondary growth of microporous vanadosilicate AM-6 films

2016

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Oriented vanadosilicate AM-6 thin films with an average thickness of 1-2 lm were prepared on the ITO coated glass substrates using secondary growth method with a partial a(b)-out-of-plane preferred crystal orientation for the first time. In secondary growth method, titanosilicate ETS-10 crystals were deposited on the substrate from a colloidal suspension to form seed layers. Then, the hydrothermal growth of the seed crystals was conducted to form AM-6 films. It was observed that the AM-6 films formed possess similar 1-D VO 3 2-quantum wires as also observed in powder AM-6 crystals. Afterward, the effect of reaction temperature and amount of water in the secondary growth gel on crystal morphology and a(b)-out-of-plane crystallographic preferred orientation (CPO) were investigated to gain a better understanding of the secondary growth mechanism of vanadosilicate AM-6 films. The results suggested that the increased amount of water leads to increased CPO in the AM-6 films, whereas an increase in reaction temperature from 503 to 528 K leads to more c-oriented AM-6 films with a decreased CPO value. Furthermore, an increase in the reaction temperature led to a decrease in the reaction time, resulting in the formation of quartz impurity. Accordingly, well intergrown a(b)-out-of-plane oriented vanadosilicate films were grown for the first time using ETS-10 seed crystals and it is believed that this work provides an effective pathway for controlling the synthesis of AM-6 films expanding the possible range of applications of these materials possessing 1-D quantum wires.

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“Extracting” the Key Fragment in ETS‐10 Crystallization and Its Application in AM‐6 Assembly

Cited by 9 publications

References 52 publications

A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

UV Raman Spectroscopic Characterization of Catalysts and Catalytic Active Sites

Secondary growth of microporous vanadosilicate AM-6 films

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