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Issue 2, 2016
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A universal chemical potential for sulfur vapours

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Abstract

The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed Sn species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function of temperature and pressure for over a century. Unlike elemental gases such as O2 and N2, there is no widely accepted thermodynamic potential for sulfur. Here we combine a first-principles global structure search for the low energy clusters from S2 to S8 with a thermodynamic model for the mixed-allotrope system, including the Gibbs free energy for all gas-phase sulfur on an atomic basis. A strongly pressure-dependent transition from a mixture dominant in S2 to S8 is identified. A universal chemical potential function, μS(T,P), is proposed with wide utility in modelling sulfurisation processes including the formation and annealing of metal chalcogenide semiconductors.

Graphical abstract: A universal chemical potential for sulfur vapours

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Publication details

The article was received on 19 Aug 2015, accepted on 15 Oct 2015 and first published on 16 Oct 2015


Article type: Edge Article
DOI: 10.1039/C5SC03088A
Citation: Chem. Sci., 2016,7, 1082-1092
  • Open access: Creative Commons BY license
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    A universal chemical potential for sulfur vapours

    A. J. Jackson, D. Tiana and A. Walsh, Chem. Sci., 2016, 7, 1082
    DOI: 10.1039/C5SC03088A

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