Quantum Chemical Calculations of Surface Hydroxyl Groups as Acid Site

Faujasite 표면 수산기의 산성에 관한 양자화학적 해석

  • Received : 1997.12.11
  • Accepted : 1998.03.23
  • Published : 1998.06.10

Abstract

The CNDO/2 calculations have been applied on cluster models for the representative hydroxyls on faujasite surface to get total energies, dipole moments, Wiberg bond orders and formal charge densities. Quantum chemical calculations indicate that the acid strength of surface hydroxyls of faujasite depends on the geometry of hydroxyls and the Si/Al ratios of framework. The $Br{\ddot{o}}nsted$ acid strength of bridging hydroxyl is higher than that of isolated hydroxyls. The stabilities of cluster models increased with increase of the Si/Al ratios.

Keywords

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