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

A. Jelea, F. Marinelli, Y. Ferro, A. Allouche, C. Brosset

Fusion Science and Technology

Volume 50 / Number 1 / July 2006 / Pages 33-42


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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.

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