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Modelling Carbon for Industry: Radiolytic Oxidation
journal contribution
posted on 2023-06-07, 22:11 authored by P Leary, C P Ewels, M I Heggie, R Jones, P R BriddonAn ab initio density functional technique (AIMPRO) has been employed to investigate the structure, vibrational properties, and dissociation mechanisms of CO30, the important radical anion CO3- 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 CO3-, which has been suggested as the main agent for the accelerated oxidation of graphite. This paper shows that CO3- 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.
History
Publication status
- Published
Journal
Physica Status Solidi (B)ISSN
0370-1972Publisher
Wiley-VCH Verlag BerlinPublisher URL
Issue
1Volume
217Page range
429-447ISBN
0370-1972Department affiliated with
- Chemistry Publications
Full text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
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