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Modelling Carbon for Industry: Radiolytic Oxidation
Author(s) -
Leary P.,
Ewels C.P.,
Heggie M.I.,
Jones R.,
Briddon P.R.
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<429::aid-pssb429>3.0.co;2-j
Subject(s) - radiolysis , carbon fibers , environmental science , environmental chemistry , chemistry , materials science , organic chemistry , composite material , radical , composite number
An ab initio density functional technique (AIMPRO) has been employed to investigate the structure, vibrational properties, and dissociation mechanisms of CO 3 — , 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, CO 2 ‐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 COCO 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.