Toggle Main Menu Toggle Search

Open Access padlockePrints

Modelling carbon for industry: Radiolytic oxidation

Lookup NU author(s): Professor Patrick Briddon

Downloads

Full text for this publication is not currently held within this repository. Alternative links are provided below where available.


Abstract

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

URL: http://dx.doi.org/10.1002/(SICI)1521-3951(200001)217:1<429::AID-PSSB429>3.0.CO;2-J

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


Altmetrics

Altmetrics provided by Altmetric


Actions

Find at Newcastle University icon    Link to this publication


Share