First-principles insights into sulfur oxides (SO2 and SO3) adsorption and dissociation on layered iron sulfide (FeS) catalyst

Shehu, Mustapha, Oladipo, Tolani T., Baffa, Farouk U., Abdullahi, Tahir, Ugwu, Chibuike K., Tanimu, Amina M., Adegboyega, Jide, Korir, Gideon K., Odoguje, Isyaku A. and Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 2023. First-principles insights into sulfur oxides (SO2 and SO3) adsorption and dissociation on layered iron sulfide (FeS) catalyst. Materials Today Communications 34 , 105452. 10.1016/j.mtcomm.2023.105452

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Abstract

The adsorption of sulfur oxides (SOx) represents the fundamental step towards their conversion to lower-risk sulfur-containing species. Herein, we investigate the adsorption and dissociation mechanism of sulfur dioxide (SO2) and sulfur trioxide (SO3) on layered iron sulfide (FeS) nanocatalyst (001), (011), and (111) surfaces using density functional theory methodology. Both SO2 and SO3 exhibit strong reactivity towards the (011) and (111) surfaces, the with the most stable geometry for SO2 and SO3 on the (011) surface predicted to be a tridentate η 2 3 (S,O,O) and a bidentate η 2 2 (O,O) configuration, respectively, whereas on the (111) surface, they are predicted to be coordinated in a monodentate η 2 1 (S) and η 2 1 (O) geometry, respectively. Significant charge donation from the FeS surface to the SOx species is observed, which resulted in elongation of S−O bond lengths, confirmed by vibrational frequency analyses. Favourable reaction energy and activation barrier is predicted for SO2 dissociation at the (111) surface.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Additional Information:	License information from Publisher: LICENSE 1: Title: This article is under embargo with an end date yet to be finalised.
Publisher:	Elsevier
ISSN:	2352-4928
Date of First Compliant Deposit:	26 January 2023
Date of Acceptance:	17 January 2023
Last Modified:	11 Nov 2024 23:15
URI:	https://orca.cardiff.ac.uk/id/eprint/156295

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