Role of Sulfur through Graphitisation
(2010) NanoteC10 — Location: Corpus Christi College Oxford, UK (1.September.2010)
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- et. al.
- Abstract
- Graphite has relevance to energy, health and the environment through its properties , respectively, as nuclear moderator and battery electrode, and adsorbent nature when activated. Sulphur plays an important role in graphitisation, improving the structure early in the process – which presumably implies improved structural freedom and flexibility – and then clinging resolutely to the host matrix during high temperature annealing, being amongst the last species to be driven off. Curiously, in recent times, a composite of graphite and sulphur has been found to be superconducting. We have applied a first principles total energy code (AIMPRO) within the Local Density Approximation to a selection of structures that sulphur might adopt within and on the surface of graphite (Figure 1). For comparison, we also study oxygen, the neighbouring chalcogenide, which has) interest for the activation processes of graphitic materials. Our findings indicate that sulphur within the bulk of graphite is extraordinarily stable in defect sites – for instance, in association with the interlayer divacancy it forms a strongly bound, six coordinate split vacancy structure, closely analogous to the structure of the sulphur:vacancy complex in diamond. It is also highly stable at basal edge sites, where, as might be expected, the size and valency of sulphur can be easily accommodated.
- Affiliations
University of Sussex Department of Chemistry
Citations
Adjizian, J. J., & et al. (2010). Role of Sulfur through Graphitisation. NanoteC10, Corpus Christi College Oxford, UK. https://hdl.handle.net/2078.5/68590