Hydrogen bond vs proton transfer in HZSM5 zeolite: A theoretical study
Article Abstract:
The interaction of a large set of bases covering a wide range of the basicity scale with HZSM5 medium-size zeolites is investigated through the use of two model clusters, namely 5T and 7T:63T. The adsorption energies obtained with the 7T:63T cluster are in nice agreement with the most accurate computed values that is reported, although they underestimate the calorimetric measurements.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
Crystal structure of zeolite MCM-68: A new three-dimensional framework with large pores
Article Abstract:
The synthesis and crystal structure MCM-68 analysis, a new multidimensional aluminosilicate that has a different 12x10x10-ring channel system is described. The framework model can properly predict observed electron diffraction data in two projections, and the tetragonal projection can be carried out independently from the data by direct methods.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Preparation and morphology of pyramidal MFI single-crystal segments
Article Abstract:
Postsynthetic treatment of twinned MFI prisms is used for preparing single-crystal segments of tetra-n-propylammonium-templated Silicalite-1 and ZSM-5. The hydroxyl ions are located by single-crystal structure refinement in template-containing Silicalite-1 and ZSM-5 but absent from the calcined samples.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Properties of 1, 8-cineole: A thermophysical and theoretical study. Characterization of lactam-containing binary solvents by solvatochromic indicators
- Abstracts: Hydrogen physisorption on the organic linker in metal organic frameworks: Ab initio computational study. Initiation of electro-oxidation of CO on Pt based electrodes at full coverage conditions simulated by Ab initio electronic structure calculations
- Abstracts: Hydrogen desorption mechanism in a Li-N-H system by means of the isotopic exchange technique. Mechanism of novel reaction from LiNH2 and LiH to Li2NH and H2 as a promising hydrogen storage system
- Abstracts: Oxime-induced reactivation of sarin-inhibited AChE: A theoretical mechanisms study. Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: A density functional theory study
- Abstracts: Weak hydrogen bonding can initiate alkane C-H bond activation in acidic zeolites. The effect of water on the adsorption of NO2 in Na- and Ba-Y, FAU zeolites: a combined FTIR and TPD investigation