Detritiation of Plasma-Facing Carbon Materials in Fusion Devices: The Role of Atomic Oxygen from a Quantum Molecular Dynamics Viewpoint

Quantum molecular dynamics calculations at constant temperature have been carried out in order to study the interaction between atomic oxygen and a hydrogen saturated graphite surface. It has been shown that atomic oxygen reacts at 300 K with the adsorbed hydrogen atoms to form hydroxyl radicals and...

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Bibliographic Details
Published in:Fusion science and technology 2006-07, Vol.50 (1), p.33-42
Main Authors: Jelea, A., Marinelli, F., Ferro, Y., Allouche, A., Brosset, C.
Format: Article
Language:English
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Summary:Quantum molecular dynamics calculations at constant temperature have been carried out in order to study the interaction between atomic oxygen and a hydrogen saturated graphite surface. It has been shown that atomic oxygen reacts at 300 K with the adsorbed hydrogen atoms to form hydroxyl radicals and water molecules. Part of these residue radicals adsorbs on the graphite forming hydroxylated structures. A study on the stability of these structures has shown that OH radical desorption begins at 500 K and formation of water molecules occurs by reaction between a desorbed hydroxyl radical and a hydrogen atom extracted from a neighboring adsorbed hydroxyl. The water molecules only very slightly interact with the graphite surface and are ejected into the gas phase.
ISSN:1536-1055
1943-7641
DOI:10.13182/FST06-A1218