Quantitative localisation of titanium in the framework of titanium silicalite-1 using anomalous X-ray powder diffraction

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F24%3A00598228" target="_blank" >RIV/61388955:_____/24:00598228 - isvavai.cz</a>

Result on the web

<a href="https://hdl.handle.net/11104/0355956" target="_blank" >https://hdl.handle.net/11104/0355956</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1038/s41467-024-51788-7" target="_blank" >10.1038/s41467-024-51788-7</a>

Result language

angličtina

Original language name

Quantitative localisation of titanium in the framework of titanium silicalite-1 using anomalous X-ray powder diffraction

Original language description

One of the biggest obstacles to developing better zeolite-based catalysts is the lack of methods for quantitatively locating light heteroatoms on the T-sites in zeolites. Titanium silicalite-1 (TS-1) is a Ti-bearing zeolite-type catalyst commonly used in partial oxidation reactions with H2O2, such as aromatic hydroxylation and olefin epoxidation. The reaction mechanism is controlled by the configuration of titanium sites replacing silicon in the zeolite framework, but these sites remain unknown, hindering a fundamental understanding of the reaction. This study quantitatively determines heteroatoms within the zeolite-type framework using anomalous X-ray powder diffraction (AXRD) and the changes in the titanium X-ray scattering factor near the Ti K-edge (4.96 keV). Two TS-1 samples, each with approximately 2 Ti atoms per unit cell, were examined. Half of the titanium atoms are primarily split between sites T3 and T9, with the remainder dispersed among various T-sites within both MFI-type frameworks. One structure showed significant non-framework titanium in the micropores of a more distorted lattice. In both samples, isolated titanium atoms were more prevalent than dinuclear species, which could only potentially arise at site T9, but with a significant energy penalty and were not detected.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Nature Communications

ISSN

2041-1723

e-ISSN

2041-1723

Volume of the periodical

15

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

7757

UT code for WoS article

001307964900017

EID of the result in the Scopus database

2-s2.0-85203295146