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Abstract The surface properties of various layered FeS surfaces were calculated using dispersion-corrected density functional theory (DFT-D2). The calculations indicated that FeS(0 0 1) was the most surface. The most stable adsorption… Click to show full abstract
Abstract The surface properties of various layered FeS surfaces were calculated using dispersion-corrected density functional theory (DFT-D2). The calculations indicated that FeS(0 0 1) was the most surface. The most stable adsorption sites of H2S and its dissociation products on the different layered FeS surfaces were determined, and the activation energy (Ea) and reaction heat (ΔE) of H2S dissociation were calculated. Our results showed that the adsorption energy (Eads) of H2S on the investigated surfaces increased in the order FeS(1 1 1)
Journal Title: Applied Surface Science
Year Published: 2021
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