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Understanding the catalytic effects of H(2)S on CVD-growth of alpha-alumina: Thermodynamic gas-phase simulations and density functional theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2011 (English)In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 206, no 7, 1771-1779 p.Article in journal (Refereed) Published
Abstract [en]

The catalytic effect of H(2)S on the AlCl(3)/H(2)/CO(2)/HCl chemical vapor deposition (CVD) process has been investigated on an atomistic scale. We apply a combined approach with thermodynamic modeling and density functional theory and show that H(2)S acts as mediator for the oxygenation of the AI-surface which will in turn increase the growth rate of Al(2)O(3). Furthermore we suggest surface terminations for the three investigated surfaces. The oxygen surface is found to be hydrogenated, in agreement with a number of previous works. The aluminum surfaces are Cl-terminated in the studied CVD-process. Furthermore, we find that the AlClO molecule is a reactive transition state molecule which interacts strongly with the aluminum and oxygen surfaces.

Place, publisher, year, edition, pages
2011. Vol. 206, no 7, 1771-1779 p.
Keyword [en]
CVD, H(2)S, First principles, Thermodynamic modeling
National Category
Engineering and Technology
URN: urn:nbn:se:uu:diva-168121DOI: 10.1016/j.surfcoat.2011.09.018ISI: 000298711500040OAI: oai:DiVA.org:uu-168121DiVA: diva2:491701
Available from: 2012-02-07 Created: 2012-02-06 Last updated: 2012-02-07Bibliographically approved

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Århammar, CeciliaSilvearv, FredrikAhuja, Rajeev
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