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Modelling carbon for industry: Radiolytic oxidation

Lookup NU author(s): Professor Patrick Briddon


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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.

Publication metadata

Author(s): Leary P, Ewels CP, Heggie MI, Jones R, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi (B) Basic Research

Year: 2000

Volume: 217

Issue: 1

Pages: 429-447

ISSN (print): 0370-1972

ISSN (electronic): 1521-3951

Publisher: Wiley - VCH Verlag GmbH & Co


DOI: 10.1002/(SICI)1521-3951(200001)217:1<429::AID-PSSB429>3.0.CO;2-J


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