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Modelling carbon for industry: Radiolytic oxidation

Leary, P, Ewels, CP, Heggie, MI, Jones, R and Briddon, PR (2000) Modelling carbon for industry: Radiolytic oxidation Physica Status Solidi (B) Basic Research, 217 (1). pp. 429-447.

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An ab initio density functional technique (AIMPRO) has been employed to investigate the structure, vibrational properties, and dissociation mechanisms of CO03, the important radical anion CO-3 and the interaction of this species with the graphite basal plane. The results are discussed in the context of the radiolytic oxidation of graphite: a process of relevance to the British nuclear industry, which relies for the most part on graphite-cored, CO2-cooled reactors. The radiation field splits coolant molecules and produces, amongst other things, a very reactive radical anion CO-3, which has been suggested as the main agent for the accelerated oxidation of graphite. This paper shows that CO-3 binds strongly to graphite after combining with an electronic hole and forming a long and strong ionic bond. It still remains mobile on the basal plane and can diffuse to a graphite edge and oxidize it.

Item Type: Article
Divisions : Surrey research (other units)
Authors :
Leary, P
Ewels, CP
Jones, R
Briddon, PR
Date : 1 January 2000
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:43
Last Modified : 24 Jan 2020 22:44

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