Silicon distribution in SAPO materials: A computational study of STA-7 combined to Si-29 MAS NMR spectroscopy

I. Deroche, G. Maurin, P. L. Llewellyn, M. Castro, P. A. Wright

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

The distribution of silicon atoms in the STA-7 framework has been investigated by combining Si-29 MAS NMR spectroscopy and computational tools based on energy minimization techniques. It was clearly established that only a SM2 silicon substitution mechanism occurs for an atomic silicon content of 0.05 and 0.10, generating preferential sites for silicon atoms in the large channels associated with protons pointing systematically towards the centre of the cavities interacting with a 6-membered ring. The modelling techniques are used to propose the most stable configurations for the STA-7 frameworks of varying silicon content. This procedure allows us to provide a realistic microscopic description of the STA-7 material, a key step before further investigation of the properties of this system. (C) 2007 Elsevier Inc. All rights reserved.

Original languageEnglish
Pages (from-to)268-275
Number of pages8
JournalMicroporous and Mesoporous Materials
Volume107
DOIs
Publication statusPublished - 15 Jan 2008

Keywords

  • SAPO materials
  • chemical disorder
  • silicon distribution
  • Si-29 NMR
  • computational chemistry
  • SILICOALUMINOPHOSPHATE MOLECULAR-SIEVES
  • SOLID-STATE NMR
  • CRYSTALLINE INORGANIC SOLIDS
  • TOPOLOGICAL MODEL
  • ACID SITES
  • SI
  • SIMULATION
  • ZEOLITES
  • METHANOL
  • CATALYSIS

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