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May 9, 2026Journal of Molecular Modeling0 citationsOpen Access

The role of Fe(III) and water in the oxidation of chalcopyrite

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SBSelma Fabiana BazanHDHélio A. DuarteGLGuilherme Ferreira de Lima

Key Points

  • This study aims to understand the oxidation mechanisms of chalcopyrite mediated by Fe(III) and water.
  • Performed density functional theory calculations with periodic boundary conditions
  • Applied a Hubbard U correction of 2 eV to surface Fe atoms
  • Computed activation barriers using the nudged elastic band method for analysis.
  • Calculated activation barriers indicate the energy required for chalcopyrite oxidation processes.
  • Löwdin population analysis provided insights into atomic charge distributions affecting oxidation.
  • Findings enhance understanding of mineral interactions in oxidative environments.

Abstract

CONTEXT: ⁺. METHODS: Density functional theory (DFT) calculations were performed under periodic boundary conditions using the PW91 exchange-correlation functional and plane-wave basis sets and Vanderbilt ultrasoft pseudopotentials. A Hubbard U correction of 2 eV was applied to surface Fe atoms. Calculations were carried out using the Quantum ESPRESSO 6.2.1 package. Activation barriers were computed using the nudged elastic band method, and atomic charges were obtained through Löwdin population analysis.

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Cite This Study

Bazan et al. (2026) studied this question.

synapsesocial.com/papers/69fed0abb9154b0b82877c0fhttps://doi.org/10.1007/s00894-026-06747-y
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