Pyrite oxidation and reduction - Molecular orbital theory considerations

Details Pyrite oxidation and reduction - Molecular orbital theory considerations Pyrite oxidation and reduction - Molecular orbital theory considerations

Dec 1987

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1987gecoa..51.3193l&link_type=abstract

Geochimica et Cosmochimica Acta (ISSN 0016-7037), vol. 51, Dec. 1987, p. 3193-3199.

Physics

21

Electron Transfer, Geochemistry, Molecular Orbitals, Oxidation-Reduction Reactions, Pyrites, Free Radicals, Quantum Mechanics

Scientific paper

In this paper, molecular orbital theory is used to explain a heterogeneous reaction mechanism for both pyrite oxidation and reduction. The mechanism demonstrates that the oxidation of FeS2 by Fe(3+) may occur as a result of three important criteria: (1) the presence of a suitable oxidant having a vacant orbital (in case of liquid phase) or site (solid phase) to bind to the FeS2 via sulfur; (2) the initial formation of a persulfido (disulfide) bridge between FeS2 and the oxidant, and (3) an electron transfer from a pi(asterisk) orbital in S2(2-) to a pi or pi(asterisk) orbital of the oxidant.

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