Applied Chemistry for Engineering (공업화학)

The Korean Society of Industrial and Engineering Chemistry (한국공업화학회)
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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
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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.

Faujasite 표면 수산기를 나타내는 cluster 모델의 전체에너지, 쌍극자모멘트, Wiberg결합차수 및 형식전하를 CNDO/2법을 이용하여 계산하였다. 이에 관한 양자화학적 고찰은 faujasite 표면 수산기의 산세기가 그 기하학적 구조와 Si/Al비에 의존되어 있음을 보여준다. B산성의 세기는 가교형 수산기가 독립형 수산기에 비해 컸었다. 모델분자들의 구조적 안정성은 Si/Al비가 클수록 증가하였다.

Keywords

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