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

Mustapha Shehu; Tolani T. Oladipo; Farouk U. Baffa; Tahir Abdullahi; Chibuike K. Ugwu; Amina M. Tanimu; Jide Adegboyega; Gideon K. Korir; Isyaku A. Odoguje; Nelson Y. Dzade

doi:10.1016/j.mtcomm.2023.105452

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

Mustapha Shehu, Tolani T. Oladipo, Farouk U. Baffa, Tahir Abdullahi, Chibuike K. Ugwu, Amina M. Tanimu, Jide Adegboyega, Gideon K. Korir, Isyaku A. Odoguje, Nelson Y. Dzade

John and Willie Leone Department of Energy & Mineral Engineering (EME)

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The adsorption of sulfur oxides (SO_x) 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, with the most stable geometry for SO₂ and SO₃ on the (011) surface predicted to be a tridentate η₂³(S,O,O) and a bidentate η₂²(O,O) configuration, respectively, whereas on the (111) surface, they are predicted to be coordinated in a monodentate η₂¹(S) and η₂¹(O) geometry, respectively. Significant charge donation from the FeS surface to the SO_x 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.

Original language	English (US)
Article number	105452
Journal	Materials Today Communications
Volume	34
DOIs	https://doi.org/10.1016/j.mtcomm.2023.105452
State	Published - Mar 2023

All Science Journal Classification (ASJC) codes

General Materials Science
Mechanics of Materials
Materials Chemistry

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Shehu, M., Oladipo, T. T., Baffa, F. U., Abdullahi, T., Ugwu, C. K., Tanimu, A. M., Adegboyega, J., Korir, G. K., Odoguje, I. A., & Dzade, N. Y. (2023). First-principles insights into sulfur oxides (SO₂ and SO₃) adsorption and dissociation on layered iron sulfide (FeS) catalyst. Materials Today Communications, 34, Article 105452. https://doi.org/10.1016/j.mtcomm.2023.105452

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

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, with the most stable geometry for SO2 and SO3 on the (011) surface predicted to be a tridentate η23(S,O,O) and a bidentate η22(O,O) configuration, respectively, whereas on the (111) surface, they are predicted to be coordinated in a monodentate η21(S) and η21(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.",

author = "Mustapha Shehu and Oladipo, {Tolani T.} and Baffa, {Farouk U.} and Tahir Abdullahi and Ugwu, {Chibuike K.} and Tanimu, {Amina M.} and Jide Adegboyega and Korir, {Gideon K.} and Odoguje, {Isyaku A.} and Dzade, {Nelson Y.}",

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year = "2023",

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doi = "10.1016/j.mtcomm.2023.105452",

language = "English (US)",

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AU - Shehu, Mustapha

AU - Oladipo, Tolani T.

AU - Baffa, Farouk U.

AU - Abdullahi, Tahir

AU - Ugwu, Chibuike K.

AU - Tanimu, Amina M.

AU - Adegboyega, Jide

AU - Korir, Gideon K.

AU - Odoguje, Isyaku A.

AU - Dzade, Nelson Y.

PY - 2023/3

Y1 - 2023/3

N2 - 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, with the most stable geometry for SO2 and SO3 on the (011) surface predicted to be a tridentate η23(S,O,O) and a bidentate η22(O,O) configuration, respectively, whereas on the (111) surface, they are predicted to be coordinated in a monodentate η21(S) and η21(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.

AB - 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, with the most stable geometry for SO2 and SO3 on the (011) surface predicted to be a tridentate η23(S,O,O) and a bidentate η22(O,O) configuration, respectively, whereas on the (111) surface, they are predicted to be coordinated in a monodentate η21(S) and η21(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.

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

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