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DFT Studies on Interaction of H2S Gas with α-Fe2O3 Nanostructures

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Abstract

The structural stability, electronic properties and adsorption characteristics of H2S on pristine, Ag and Pd substituted α-Fe2O3 nanostructures are studied using density functional theory along with B3LYP/LanL2DZ basis set. The structural stability of α-Fe2O3 nanostructures are studied in terms of formation energy. The electronic properties of pristine, Ag and Pd substituted α-Fe2O3 nanostructures are studied with ionization potential, electron affinity and HOMO–LUMO gap. The adsorption properties of H2S on Fe2O3 are analyzed and the favorable adsorption sites are reported. The key parameters such as Mulliken population analysis, energy gap, adsorbed energy and average energy gap variation are used to identify the favorable site of H2S adsorption on Fe2O3. α-Fe2O3 nanostructure can be tailored with suitable substitution impurities to enhance the adsorption characteristics of H2S on Fe2O3 nanostructures in the mixed gas environment.

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Authors and Affiliations

  1. School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613 401, India

    V. Nagarajan & R. Chandiramouli

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  1. V. Nagarajan
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  2. R. Chandiramouli
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Correspondence to R. Chandiramouli.

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Nagarajan, V., Chandiramouli, R. DFT Studies on Interaction of H2S Gas with α-Fe2O3 Nanostructures. J Inorg Organomet Polym 26, 394–404 (2016). https://doi.org/10.1007/s10904-016-0331-9

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  • DOI: https://doi.org/10.1007/s10904-016-0331-9

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