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Reconstruction of Cooperite (PtS) Surfaces: A DFT-D+U Study.
Peace P Mkhonto1, Phuti E Ngoepe1
1Materials Modelling Centre, University of Limpopo, Private Bag X1106, Sovenga0727, South Africa.
ACS Omega
|December 12, 2022
Summary
This study computationally investigated cooperite (PtS) surfaces, revealing Pt-Pt bond formation during reconstruction and identifying the (101) surface as most stable. The findings offer insights into platinum recovery and material properties.
Area of Science:
- Computational Materials Science
- Solid State Chemistry
- Surface Science
Background:
- Cooperite (PtS) is a significant platinum source, yet its surface properties and cleavage mechanisms remain underexplored computationally.
- Understanding surface stability is crucial for optimizing platinum extraction and material applications.
Purpose of the Study:
- To computationally investigate the surface stability and reconstruction of various cooperite planes using density functional theory.
- To determine the preferred surface cleavage and electronic properties influencing cooperite's chemical reactivity.
Main Methods:
- Employed density functional theory (DFT) with dispersion correction and the U parameter for accurate bulk and surface property prediction.
- Calculated geometries and surface energies for multiple stoichiometric cooperite surfaces ((001), (100), (101), (112), (110), (111), (211)).
- Optimized DFT parameters for Pt and S orbitals to match experimental bulk band gap values.
Main Results:
- Identified Pt-Pt bond formation as a key surface reconstruction mechanism, particularly on (110), (111), (101), and (211) surfaces.
- Established a surface stability order: (101) > (100) ≈ (112) > (211) > (111) > (110) > (001), with (101) being the most stable.
- The (112) surface exhibited a larger band gap, suggesting competitive chemical stability alongside the thermodynamically stable (101) surface.
Conclusions:
- Cooperite exhibits diverse surface cleavages and reconstructions, influenced by atomic coordination and charge states.
- The (101) surface is predicted to be the most stable, dictating an octahedron morphology with truncated corners.
- Surface reactivity is linked to electronic structure (band gaps) and atomic configurations, providing a basis for understanding cooperite's behavior in various applications.
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