scholarly journals Impact of Zeolite Framework Composition and Flexibility on Methanol‐To‐Olefins Selectivity: Confinement or Diffusion?

2020 ◽  
Vol 59 (44) ◽  
pp. 19708-19715 ◽  
Author(s):  
Pau Ferri ◽  
Chengeng Li ◽  
Reisel Millán ◽  
Joaquín Martínez‐Triguero ◽  
Manuel Moliner ◽  
...  
Keyword(s):  
Zeolite Framework ◽  
Framework Composition

scholarly journals Local Distortions in a Prototypical Zeolite Framework Containing Double Four-Ring Cages: The Role of Framework Composition and Organic Guests

2020 ◽  
Author(s):  
Michael Fischer ◽  
Linus Freymann
Keyword(s):  
Density Functional ◽  
Zeolite Framework ◽  
Functional Theory ◽  
Organic Structure ◽  
Judicious Choice ◽  
Dynamics Simulations ◽  
The Impact ◽  
Local Distortions ◽  
Framework Composition

<p>Cube-like double four-ring (<i>d4r</i>) cages are among the most frequent building units of zeolites and zeotypes. In materials synthesised in fluoride-containing media, the fluoride anions are preferentially incorporated in these cages. In order to study the impact of framework composition and organic structure-directing agents (OSDAs) on the possible occurrence of local distortions of fluoride-containing <i>d4r</i> cages, density functional theory (DFT) calculations and DFT-based molecular dynamics simulations were performed for AST-type zeotypes, considering four different compositions (SiO<sub>2</sub>, GeO<sub>2</sub>, AlPO<sub>4</sub>, GaPO<sub>4</sub>) and two different OSDA cations (tetramethylammonium [TMA] and quinuclidinium [QNU]). All systems except SiO<sub>2</sub>-AST show significant deformations, with a pyritohedron-like distortion of the <i>d4r</i> cages occurring in GeO<sub>2</sub>- and GaPO<sub>4</sub>-AST, and a displacement of the fluoride anions towards one of the corners of the cage in AlPO<sub>4</sub>- and GaPO<sub>4</sub>-AST. While the distortions occur at random in TMA-containing zeotypes, they exhibit a preferential orientation in systems that incorporate QNU cations. </p><p>In addition to providing detailed understanding of the local structure of a complex host-guest system on the picosecond timescale, this work indicates the possibility to stabilise ordered distortions through a judicious choice of the OSDA, which might enable a tuning of the material’s properties.</p>

scholarly journals Impact of Zeolite Framework Composition and Flexibility on Methanol‐To‐Olefins Selectivity: Confinement or Diffusion?

2020 ◽  
Vol 132 (44) ◽  
pp. 19876-19883
Author(s):  
Pau Ferri ◽  
Chengeng Li ◽  
Reisel Millán ◽  
Joaquín Martínez‐Triguero ◽  
Manuel Moliner ◽  
...  
Keyword(s):  
Zeolite Framework ◽  
Framework Composition

scholarly journals Local Distortions in a Prototypical Zeolite Framework Containing Double Four-Ring Cages: The Role of Framework Composition and Organic Guests

2020 ◽  
Author(s):  
Michael Fischer ◽  
Linus Freymann
Keyword(s):  
Density Functional ◽  
Zeolite Framework ◽  
Functional Theory ◽  
Organic Structure ◽  
Judicious Choice ◽  
Dynamics Simulations ◽  
The Impact ◽  
Local Distortions ◽  
Framework Composition

<p>Cube-like double four-ring (<i>d4r</i>) cages are among the most frequent building units of zeolites and zeotypes. In materials synthesised in fluoride-containing media, the fluoride anions are preferentially incorporated in these cages. In order to study the impact of framework composition and organic structure-directing agents (OSDAs) on the possible occurrence of local distortions of fluoride-containing <i>d4r</i> cages, density functional theory (DFT) calculations and DFT-based molecular dynamics simulations were performed for AST-type zeotypes, considering four different compositions (SiO<sub>2</sub>, GeO<sub>2</sub>, AlPO<sub>4</sub>, GaPO<sub>4</sub>) and two different OSDA cations (tetramethylammonium [TMA] and quinuclidinium [QNU]). All systems except SiO<sub>2</sub>-AST show significant deformations, with a pyritohedron-like distortion of the <i>d4r</i> cages occurring in GeO<sub>2</sub>- and GaPO<sub>4</sub>-AST, and a displacement of the fluoride anions towards one of the corners of the cage in AlPO<sub>4</sub>- and GaPO<sub>4</sub>-AST. While the distortions occur at random in TMA-containing zeotypes, they exhibit a preferential orientation in systems that incorporate QNU cations. </p><p>In addition to providing detailed understanding of the local structure of a complex host-guest system on the picosecond timescale, this work indicates the possibility to stabilise ordered distortions through a judicious choice of the OSDA, which might enable a tuning of the material’s properties.</p>

scholarly journals Local Distortions in a Prototypical Zeolite Framework Containing Double Four-Ring Cages: The Role of Framework Composition and Organic Guests

2020 ◽  
Author(s):  
Michael Fischer ◽  
Linus Freymann
Keyword(s):  
Density Functional ◽  
Zeolite Framework ◽  
Functional Theory ◽  
Organic Structure ◽  
Judicious Choice ◽  
Dynamics Simulations ◽  
The Impact ◽  
Local Distortions ◽  
Framework Composition

<p>Cube-like double four-ring (<i>d4r</i>) cages are among the most frequent building units of zeolites and zeotypes. In materials synthesised in fluoride-containing media, the fluoride anions are preferentially incorporated in these cages. In order to study the impact of framework composition and organic structure-directing agents (OSDAs) on the possible occurrence of local distortions of fluoride-containing <i>d4r</i> cages, density functional theory (DFT) calculations and DFT-based molecular dynamics simulations were performed for AST-type zeotypes, considering four different compositions (SiO<sub>2</sub>, GeO<sub>2</sub>, AlPO<sub>4</sub>, GaPO<sub>4</sub>) and two different OSDA cations (tetramethylammonium [TMA] and quinuclidinium [QNU]). All systems except SiO<sub>2</sub>-AST show significant deformations, with a pyritohedron-like distortion of the <i>d4r</i> cages occurring in GeO<sub>2</sub>- and GaPO<sub>4</sub>-AST, and a displacement of the fluoride anions towards one of the corners of the cage in AlPO<sub>4</sub>- and GaPO<sub>4</sub>-AST. While the distortions occur at random in TMA-containing zeotypes, they exhibit a preferential orientation in systems that incorporate QNU cations. </p><p>In addition to providing detailed understanding of the local structure of a complex host-guest system on the picosecond timescale, this work indicates the possibility to stabilise ordered distortions through a judicious choice of the OSDA, which might enable a tuning of the material’s properties.</p>

Study of Coke Distribution in HZSM-5 by 129-Xe NMR

1992 ◽  
Vol 57 (4) ◽  
pp. 733-738 ◽  
Author(s):  
Jean L. Bonardet ◽  
M. C. Barrage ◽  
Jack P. Fraissard ◽  
Ludmila Kubelková ◽  
Jana Nováková ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Zeolite Framework

The location of coke formed during conversion of methanol or acetone on HZSM-5 zeolites has been examined using 129-Xe NMR spectroscopy. The results show that the type of reaction and the method of regeneration have great importance for the location of carbonaceous residues inside or outside the zeolite framework.

scholarly journals Synthesis of Hierarchical MOR-Type Zeolites with Improved Catalytic Properties

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4508
Author(s):  
Zeinab Mcheik ◽  
Ludovic Pinard ◽  
Joumana Toufaily ◽  
Tayssir Hamieh ◽  
T. Jean Daou
Keyword(s):  
Catalytic Activity ◽  
Amorphous Materials ◽  
Essential Role ◽  
Aluminum Content ◽  
Catalytic Properties ◽  
Hexadecyltrimethylammonium Bromide ◽  
Zeolite Framework ◽  
Ctab Concentration ◽  
Porous Volume ◽  
Synthesis Medium

Hierarchical MOR-type zeolites were synthesized in the presence of hexadecyltrimethylammonium bromide (CTAB) as a porogen agent. XRD proved that the concentration of CTAB in the synthesis medium plays an essential role in forming pure hierarchical MOR-type material. Above a CTAB concentration of 0.04 mol·L−1, amorphous materials are observed. These hierarchical mordenite possess a higher porous volume compared to its counterpart conventional micrometer crystals. Nitrogen sorption showed the presence of mesoporosity for all mordenite samples synthesized in the presence of CTAB. The creation of mesopores due to the presence of CTAB in the synthesis medium does not occur at the expense of zeolite micropores. In addition, mesoporous volume and BET surface seem to increase upon the increase of CTAB concentration in the synthesis medium. The Si/Al ratio of the zeolite framework can be increased from 5.5 to 9.1 by halving the aluminum content present in the synthesis gel. These synthesized hierarchical MOR-type zeolites possess an improved catalytic activity for n-hexane cracking compared to large zeolite crystals obtained in the absence of CTAB.

scholarly journals Ultrasound-Assisted Preparation of Mo/ZSM-5 Zeolite Catalyst for Non-Oxidative Methane Dehydroaromatization

Catalysts ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 313
Author(s):  
Heidy Ramirez-Mendoza ◽  
Mafalda Valdez Lancinha Pereira ◽  
Tom Van Gerven ◽  
Cécile Lutz ◽  
Ignacio Julian
Keyword(s):  
Catalytic Activity ◽  
Ion Exchange ◽  
Active Sites ◽  
Chemical Properties ◽  
Successful Implementation ◽  
Metal Dispersion ◽  
Zeolite Framework ◽  
Dispersed Catalysts ◽  
Methane Dehydroaromatization ◽  
Ultrasound Assisted

The activity and selectivity of Mo/ZSM-5, benchmarking catalyst for the non-oxidative dehydroaromatization of methane, strongly depend on the cluster size, spatial distribution, and chemical environment of the Mo-based active sites. This study discloses the use of an ultrasound-assisted ion-exchange (US-IE) technique as an alternative Mo/ZSM-5 synthesis procedure in order to promote metal dispersion along the zeolite framework. For this purpose, a plate transducer (91.8 kHz) is employed to transmit the ultrasonic irradiation (US) into the ion-exchange reactor. The physico-chemical properties and catalytic activity of samples prepared under the said irradiation procedure and traditional impregnation (IWI) method are critically evaluated. Characterization results suggest that US neither affects the crystalline structure nor the particle size of the parent zeolite. However, US-IE promotes molybdenum species dispersion, avoids clustering at the external fresh zeolite surface and enhances molybdate species anchoring to the zeolite framework with respect to IWI. Despite the improved metal dispersion, the catalytic activity between catalysts synthesized by US-IE and IWI is comparable. This suggests that the sole initial dispersion enhancement does not suffice to boost the catalyst productivity and further actions such ZSM-5 support and catalyst pre-conditioning are required. Nevertheless, the successful implementation of US-IE and the resulting metal dispersion enhancement pave the way toward the application of this technique to the synthesis of other dispersed catalysts and materials of interest.

Modification of Hydrogen Zeolite with CeO2 and its Catalysis Application for Preparing Aspirin

2014 ◽  
Vol 809-810 ◽  
pp. 884-889
Author(s):  
Zhen Tan ◽  
Hui Ying Chen ◽  
Bi Hao Lan ◽  
Xiang Wen Tong ◽  
Xiao Mei Ba
Keyword(s):  
Heat Treatment ◽  
Calcination Temperature ◽  
Catalytic Efficiency ◽  
Optimal Conditions ◽  
Calcination Time ◽  
Zeolite Framework ◽  
High Efficient ◽  
Zeolite Particle ◽  
Before And After ◽  
Impregnation Temperature

Hydrogen zeolite was modified with CeO2 by impregnation - filtration - heat treatment. Hydrogen-zeolite samples before and after modification were characterized by XRD and SEM. The catalytic efficiency of modified hydrogen-zeolite was investigated. Such modification conditions were explored: as the CeO2 percentage, calcination temperature, calcination time, impregnation temperature. The results show that the optimal CeO2 percentage is 0.5%, calcination temperature is 600°C, calcination time is 2h, impregnation temperature is 75°C. The aspirin yield reaches 78.3% under the optimal conditions, compared with that (64.8%) catalyzed by sulfuric acid and that (70.4%) catalyzed by unmodified zeolite. XRD, SEM characterizations show that Ce ions can be doped into the zeolite framework. And the modification makes the zeolite particle size become smaller, which is reduced to 50.5nm from 56.76nm. A high efficient and eco-enviromently catalyst was got by modification.

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