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Investigations for gas-phase deprotonation of the silica-propyl-SO3H catalyst using cage-like nanocluster modeling technique

Vafaeezadeh, M ; Sharif University of Technology | 2015

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  1. Type of Document: Article
  2. DOI: 10.1007/s13738-015-0673-1
  3. Publisher: Springer Verlag , 2015
  4. Abstract:
  5. Exploring deprotonation properties of silica-functionalized propylsulfonic acid catalyst (silica-propyl-SO3H) is the subject of various experimental and theoretical researches. In the current study, the structure of the silica-propyl-SO3H has been simulated using density functional theory (DFT) methods by mimicking the surface of the silica in the form of cubic cage-like nanoclusters of silicon and oxygen. The values of ΔHacidity for gas-phase deprotonation are calculated considering various possible interactions of the propylsulfonic acid on the surface of the silica. Our investigations indicate that interactions of sulfonic acid (-SO3H) head group with either surface hydroxyl (-OH) or neighbouring -SO3H group lead to facilitate the deprotonation of the catalyst. Unlike previous reports, it is shown that lateral interaction of sulfonic acid with the vicinal -OH which attached to the surface, decreases the ΔHacidity (better deprotonation) for the gas-phase deprotonation of the catalyst. The comparison between the theoretical results for Si-O bond lengths and Si-O-Si bond angles with experimental values show very good agreement for the applied computational modeling. Graphical abstract: [InlineMediaObject not available: see fulltext.]
  6. Keywords:
  7. Catalyst modeling ; DFT ; Gas-phase deprotonation ; Nanocluster ; Silica-propyl-SO3H
  8. Source: Journal of the Iranian Chemical Society ; Volume 12, Issue 11 , November , 2015 , Pages 1991-1997 ; 1735207X (ISSN)
  9. URL: http://link.springer.com/article/10.1007%2Fs13738-015-0673-1