Model Structures for MCM-41 Materials: A Molecular Dynamics Simulation

Feuston, Bradley P.; Higgins, John B.

doi:10.1021/j100067a037

Cited by 204 publications

(146 citation statements)

References 5 publications

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“…It is noteworthy that the relative intensities of the (110) and (200) reflections shift considerably and the intensity of the (110) reflection increases, while the intensity of the (200) reflection decreases. The more intense (110) peak in SBA- indicates that the material possesses thinner walls, as suggested by Feuston et al [50] for the analogous hexagonal structure of MCM-41. It is also important to note that the pore diameter of the SBA-15 materials increases significantly, but broadens on increasing the hydrothermal synthesis temperature (Table 1), which is quite consistent with the lattice expansion observed from the XRD patterns in Figure 1.…”

Section: Resultsmentioning

confidence: 55%

Two‐Dimensional Hexagonally‐Ordered Mesoporous Carbon Nitrides with Tunable Pore Diameter, Surface Area and Nitrogen Content

Vinu

2008

Adv Funct Materials

469

307

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Two‐dimensional mesoporous carbon nitride (MCN) with tunable pore diameters have been successfully prepared for the first time using SBA‐15 materials with different pore diameters as templates through a simple polymerization reaction between ethylenediamine (EDA) and carbon tetrachloride (CTC) by a nano hard‐templating approach. The obtained materials have been unambiguously characterized using X‐ray diffraction (XRD), N2 adsorption, high‐resolution transmission electron microscopy (HRTEM), electron energy loss spectroscopy (EELS), high‐resolution scanning electron microscopy (HRSEM), X‐ray photoelectron spectroscopy (XPS), Fourier transform infrared (FT‐IR) spectroscopy, and CHN analysis. The results show that the pore diameter of the MCN materials can be easily tuned from 4.2 to 6.4 nm without affecting their structural order. XRD, HRTEM and N2 adsorption results reveal that the materials are structurally well ordered with a two‐dimensional porous structure, a high surface area and a large pore volume. It is also demonstrated for the first time that the textural parameters such as the specific pore volume, the specific surface area and the pore diameter, and the nitrogen content of the MCN materials can be controlled by the simple adjustment of the EDA to CTC weight ratio. The carbon to nitrogen ratio of the MCN decreases from 4.3 to 3.3 with increasing EDA to CTC weight ratio from 0.3 to 0.9. The optimum EDA to CTC weight ratio required for fabricating the well‐ordered MCN materials with excellent textural parameters and high nitrogen content is around 0.45. The catalytic activity of the materials has been tested in the Friedel‐Crafts acylation of benzene using hexanoyl chloride as the acylating agent. The materials are highly active and show a high conversion and 100 % product selectivity to caprophenone.

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Section: Resultsmentioning

confidence: 55%

Two‐Dimensional Hexagonally‐Ordered Mesoporous Carbon Nitrides with Tunable Pore Diameter, Surface Area and Nitrogen Content

Vinu

2008

Adv Funct Materials

469

307

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“…We also report a realistic model for a completely hydroxylated MCM-41 material. Previous work on the simulation of MCM-41 [17,18] was limited to molecular mechanics techniques, and no explicit silanol termination was considered. Here, all the proposed models envisage silanol-terminated surfaces, and are simulated using a full ab initio Becke three-parameter Lee-Yang-Parr (B3LYP) periodic treatment, based on the massive parallel version of CRYSTAL06 code.…”

Section: à2mentioning

confidence: 99%

“…In a second step, using the molecular graphics program MOLDRAW [20] , a hole of approximate , in agreement with previous models. [17,18] As a final step, the internal coordinates of the starting structure were fully optimized at the B3LYP/6-31G(d,p) level. Figure 2 shows a detailed view of the atoms belonging to the hexagonal unit cell.…”

Section: à2mentioning

confidence: 99%

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations

et al. 2008

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“…Most of the work on mesopore molecular sieves has been carried out on the MCM-41 type [6,7]. This structure consists of uniform, hexagonal arrays of mesopores with pore openings between 2 and 10 nm, the size depending on the size of template molecules and the synthesis conditions applied.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and characterization of mesoporic materials containing highly dispersed cobalt

Jentys

Pham

Vinek

et al. 1996

Microporous Materials

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Model Structures for MCM-41 Materials: A Molecular Dynamics Simulation

Cited by 204 publications

References 5 publications

Two‐Dimensional Hexagonally‐Ordered Mesoporous Carbon Nitrides with Tunable Pore Diameter, Surface Area and Nitrogen Content

Two‐Dimensional Hexagonally‐Ordered Mesoporous Carbon Nitrides with Tunable Pore Diameter, Surface Area and Nitrogen Content

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations

Synthesis and characterization of mesoporic materials containing highly dispersed cobalt

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