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CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study.

Sergio Posada-Pérez1, David Santos-Carballal2, Umberto Terranova2

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Carbon dioxide (CO2) emissions require new catalysts. Density functional theory calculations show spinel violarite (FeNi2S4) has moderate CO2 interaction, limited by surface repulsion, hindering its catalytic potential.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Environmental Science

Background:

  • Fossil fuel emissions increase atmospheric carbon dioxide (CO2), causing environmental issues.
  • Developing cost-effective catalysts is crucial for CO2 mitigation through activation and conversion.

Purpose of the Study:

  • To investigate the interaction of CO2 with spinel-structured violarite (FeNi2S4) using computational methods.
  • To understand the factors influencing CO2 activation on violarite surfaces.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Inclusion of semi-empirical approaches (-D2 and -D3) for long-range dispersion interactions.
  • Exploration of CO2 interaction with violarite (FeNi2S4) surfaces.

Main Results:

  • CO2 interaction with violarite is moderate, attributed to repulsion between oxygen lone pairs and sulfur surface atoms.
  • CO2 activation on violarite is not primarily dictated by nickel content, unlike iron-isomorph greigite (Fe3S4).
  • The periodic crystal structure of violarite may impede its redox capabilities, contrasting with findings in (Ni,Fe) ferredoxin enzymes.

Conclusions:

  • Spinel violarite exhibits limited CO2 activation potential due to surface electronic repulsion.
  • The catalytic performance of violarite for CO2 conversion is constrained by its crystal structure.
  • Further research into catalyst design is needed to overcome these limitations for effective CO2 mitigation.