Skip to main content
padlock icon - secure page this page is secure

Simulation of Oxygen Atom Heterogeneous Recombination on the Al2O3 via Ab Initio Approach

Buy Article:

$106.34 + tax (Refund Policy)

To analyze the catalytic properties of heat shield materials of space vehicles the cluster model of oxygen atom adsorption on Al2O3 surface is constructed on the basis of density functional theory. The potential energy surface (PES) corresponding to orientation interaction of the O atom with this cluster is calculated. It was found a number of important PES features for subsequent description of heterogeneous catalytic processes with an application of molecular dynamics methods. In the framework of quasiclassical approach the modeling of heterogeneous recombination of oxygen atoms on the surface of cluster through Eley-Rideal mechanism was conducted by molecular dynamics methods. Modeling results revealed that for correct description of investigated process PES has to be calculated with taking into account internal relaxation of some top cluster layers.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Article Media
No Metrics


Document Type: Research Article

Publication date: September 1, 2012

More about this publication?
  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
  • Editorial Board
  • Information for Authors
  • Submit a Paper
  • Subscribe to this Title
  • Terms & Conditions
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more