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Initial oxygen incorporation in the prismatic surfaces of troilite FeS

Terranova, Umberto, Mitchell, Claire, Meenakshisundaram, Sankar ORCID:, Morgan, David John ORCID: and De Leeuw, Nora H. ORCID: 2018. Initial oxygen incorporation in the prismatic surfaces of troilite FeS. Journal of Physical Chemistry C 122 (24) , pp. 12810-12818. 10.1021/acs.jpcc.8b02774

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We present a theoretical investigation of the prismatic (011̅0) surface of troilite in an oxidizing environment, which aims to elucidate the presence of oxygen detected experimentally in the pyrrhotite Fe1–xS nanoparticles. We find that atomic oxygen adsorbs in Fe–O–Fe bridging motifs, which are thermodynamically stable under ambient conditions. During the first oxidation steps, the formation of the S–O bond is less favored than Fe–O, suggesting that the sulfur oxides detected experimentally form only subsequently. We predict, moreover, that substitution of sulfur for oxygen can occur. The appearance of Fe–O–Fe–O–Fe bridging motifs due to successive adsorptions points toward a clustering growth of the oxidic units. In agreement with the experimental observations, the oxidation of troilite is exothermic, where the equilibrium between adsorption and substitution is influenced by the presence of Fe vacancies.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Publisher: American Chemical Society
ISSN: 1932-7447
Date of First Compliant Deposit: 30 May 2018
Date of Acceptance: 29 May 2018
Last Modified: 22 Oct 2023 10:52

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