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Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes

Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes
Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes
The first complete investigation of the structure of the selective oxidation catalyst TS-I is presented. Constant wavelength powder neutron diffraction data collected on isotopically substituted titanium silicalite (TS-1) samples, with a Si:Ti molar ratio of 39:1, have been studied using a combination of single and multiple data set Rietveld analysis exploiting the scattering length contrast between the different titanium isotopes and silicon. This has allowed both the silicon vacancy and titanium site substitution distributions to be determined, which has not been possible previously. Both distributions are found to be nonrandom with the titanium preferentially substituting on 3 of the 12 crystallographically independent framework sites-T8, T10 and T3 (in order of decreasing titanium content)-and silicon vacancies on 2 framework sites-T1 and T5. This study illustrates the power of isotopic substitution in powder neutron diffraction experiments to yield enhanced structural information in complex systems.
reactive molecules h2o, ti-silicalite, vibrational-spectra, hydrogen-peroxide, mfi structure, ti(iv), zeolites, sites, nh3, ti-silicalite-1
1520-5207
7452-7458
Henry, Paul F.
6ab0d6ca-bb2c-4286-9fad-1a5894dd8b75
Weller, Mark T.
36a60b56-049f-466c-a1d7-39d6b0d85ff4
Wilson, Chick C.
4b5044d0-fb05-4d70-92b1-d12387c593a1
Henry, Paul F.
6ab0d6ca-bb2c-4286-9fad-1a5894dd8b75
Weller, Mark T.
36a60b56-049f-466c-a1d7-39d6b0d85ff4
Wilson, Chick C.
4b5044d0-fb05-4d70-92b1-d12387c593a1

Henry, Paul F., Weller, Mark T. and Wilson, Chick C. (2001) Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes. The Journal of Physical Chemistry B, 105 (31), 7452-7458. (doi:10.1021/jp0107715).

Record type: Article

Abstract

The first complete investigation of the structure of the selective oxidation catalyst TS-I is presented. Constant wavelength powder neutron diffraction data collected on isotopically substituted titanium silicalite (TS-1) samples, with a Si:Ti molar ratio of 39:1, have been studied using a combination of single and multiple data set Rietveld analysis exploiting the scattering length contrast between the different titanium isotopes and silicon. This has allowed both the silicon vacancy and titanium site substitution distributions to be determined, which has not been possible previously. Both distributions are found to be nonrandom with the titanium preferentially substituting on 3 of the 12 crystallographically independent framework sites-T8, T10 and T3 (in order of decreasing titanium content)-and silicon vacancies on 2 framework sites-T1 and T5. This study illustrates the power of isotopic substitution in powder neutron diffraction experiments to yield enhanced structural information in complex systems.

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More information

Published date: 9 August 2001
Keywords: reactive molecules h2o, ti-silicalite, vibrational-spectra, hydrogen-peroxide, mfi structure, ti(iv), zeolites, sites, nh3, ti-silicalite-1

Identifiers

Local EPrints ID: 19519
URI: http://eprints.soton.ac.uk/id/eprint/19519
ISSN: 1520-5207
PURE UUID: 0119be85-35c8-4e08-8a92-de916c844e15

Catalogue record

Date deposited: 16 Feb 2006
Last modified: 15 Jul 2019 19:27

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