Comparison of all sites for Ti substitution in zeolite TS-1 by an accurate embedded-cluster method

Article Abstract:

The preferential location of Ti centers in the framework of the Ti-containing MFI zeolite TS-1 using hybrid QM/MM approach based on a density functional implementation of the covEPE cluster embedding method is studied. The results conclude that the Ti distribution in the TS-1 framework is not governed by the thermodynamic stability of the pure material.

Analysis, Titanium compounds, Cluster theory (Nuclear physics)

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Quantitative measurement of the Bronsted acid sites in solid acids: Toward a single-site design of Mo-modified ZSM-5 zeolite

Article Abstract:

An innovative approach is reported to determine both the amount and the localization of Mo atoms inside the Mo/ZSM-5 catalyst, commonly used for the methane dehydroaromatization reaction. A chemical structure was proposed to describe the geometry of the Mo complex in the channels of the ZSM-5 zeolite.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Molybdenum, Structure

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Density functional studies of alkali-exchanged zeolites. Cation location at six-rings of different aluminum content

Article Abstract:

Research is presented investigating the use of a density functional method and cluster models to study the interaction between aluminium atoms with sodium cation and six-rings of a zeolite framework.

Research, Usage, Aluminum, Aluminum (Metal), Sodium, Sodium (Chemical element), Density functionals, Density functional theory

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