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A molecular orbital model of dehydration reactions on an amorphous silica surface

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Publication Date
Volume
393
Identifiers
DOI: 10.1016/s0039-6028(97)00582-7
Keywords
  • Amorphous Surfaces
  • Models Of Surface Reactions
  • Molecular Orbital Method
  • Silicon Oxides

Abstract

Abstract A theoretical study at the molecular level is presented for the most important dehydration reactions taking place on amorphous silica surfaces. The influence of different degrees of rigidity has also been considered. Results are contrasted with previous theoretical data based on a Monte Carlo simulation for this kind of material.

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