Computational Investigation of FeS₂ Surfaces and Prediction of Effects of Sulfur Environment on Stabilities

Journal Article · Thu May 20 04:00:00 EDT 2010 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp100578n· OSTI ID:1015221

Alfonso, Dominic R. ^[1]

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1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

Density functional theory calculations were employed to investigate the (001), (210), (111), and (110) surfaces of FeS₂. The surface free energies were calculated in equilibrium with a sulfur environment using firstprinciples based thermodynamics approach. Surfaces that feature metal atoms in their outermost layer are predicted to be higher in energy. Within the studied subset of (1 x 1) terminations, the stoichiometric (001) surface terminated by a layer of sulfur atoms is the most stable for sulfur-lean condition. For increasingly sulfur-rich environment, two structures were found to have notably lower surface energies compared to others. They have (210) and (111) orientation, both terminated by layers of sulfur. Interestingly, these surfaces are nonstoichiometric exhibiting an excess of sulfur atoms.

• Research Organization: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
• Sponsoring Organization: USDOE Assistant Secretary for Fossil Energy (FE)
• OSTI ID: 1015221
• Report Number(s): NETL-TPR--3491
• Journal Information: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 19 Vol. 114; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
58 GEOSCIENCES