Theoretical exploration of the interaction between hydrogen and pyrite-type FeS2 surfaces

Liu, Jinjia; Yang, Tao; Peng, Qing; Yang, Yong; Li, Yongwang; Wen, Xiaodong

doi:10.1016/j.apsusc.2020.147900

Cited by 9 publications

(2 citation statements)

References 45 publications

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“…68 Thomas et al 94 suggested that R4 is a free-radical process that starts with the decomposition of FeS 2 and the formation of active sulfur centres, followed by the dissociation of H 2 and the formation of H 2 S. It was also reported that the most chemically active centres on pyrite surface are the bridging sulfur atoms and disulde species. 12,90 Our ndings suggest that in tribochemical reactions, like in thermally driven reactions, S 2− could be the precursor of the most emitted gases, 94 although the driving forces and the mechanistic pathway may be radically different. This conclusion is based on the observation that the sulfur in the emitted gases was generally in a reduced form (COS, H 2 S, and CS 2 ) while oxidized (SO 2 ) and/or dimer elemental (S 2 ) sulfur was at a trace level.…”

Section: Discussionmentioning

confidence: 86%

Operando exploration of tribochemical decomposition in synthetic FeS₂ thin film and mineral iron pyrite

Muñoz-Cortés,

Sánchez-Prieto,

Zabala

et al. 2024

RSC Mechanochem.

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Section: Discussionmentioning

confidence: 86%

Operando exploration of tribochemical decomposition in synthetic FeS₂ thin film and mineral iron pyrite

Muñoz-Cortés,

Sánchez-Prieto,

Zabala

et al. 2024

RSC Mechanochem.

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“…The activation energy barrier (Δ E ) and the reaction heat ( E a ) of the dissociation process of H 2 S and HS are defined by the following formulas, respectively , where E FS , E IS , and E TS are the relevant FS, IS, and TS energy during the dissociation process.…”

Section: Methodsmentioning

confidence: 99%

Effect of Impurity Atoms on the Adsorption/Dissociation of Hydrogen Sulfide and Hydrogen Diffusion on the Fe(100) Surface

et al. 2021

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In the actual environment, impurity atoms significantly affect the adsorption/dissociation of gas molecules on the substrate surface and in turn promote or impede the formation of subsequent products. In this study, we investigate the effects of three kinds of impurity atoms (H, O, and S) on the adsorption/dissociation of hydrogen sulfide (H2S) and hydrogen (H) diffusion processes by using the density functional theory method. We found that impurity atoms can change the charge density distribution of the surface and thus affect the adsorption/dissociation process of H2S. The existence of a H atom reduces the dissociation barrier of H2S. The adsorption site of H2S near the O atom is transferred from the bridge site to the adjacent top site and the first-order dissociation barrier of H2S is 0.07 eV, which is prominently lower than that of the pristine surface (0.28 eV). The presence of a S atom transfers the adsorption site of H2S to a farther bridge site and effectively affects the dissociation process of H2S. Both O and S atoms hinder the dissociation process of HS. Moreover, the diffusion process of H atoms to the subsurface can be slightly impeded by the O atom. Our work theoretically explains the influence mechanism of impurity atoms on the adsorption/dissociation of H2S and H diffusion behavior on the Fe(100) surface.

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Sulfur Vacancies are the Active Sites in the Iron Sulfide Catalyst for the Hydrogenation of Naphthalene

Bai,

Yao,

Tian

et al. 2024

ChemCatChem

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Iron sulfide catalysts could boost the hydrogenation of polycyclic aromatic hydrocarbons, and have been widely employed in direct coal liquefaction owing to their low price and good activity. In the past, the Fe deficient structure on Fe1‐xS was normally considered as the active site. Herein, the promotion effect of S vacancies on the performance in the naphthalene hydrogenation reaction was revealed. Additional S vacancies on the prepared Fe1‐xS catalyst were introduced by a heat‐treatment under H2. Multiple characterization techniques verified that the density of S vacancies on catalyst surface increased with the prolonged H2 treatment time, while the Fe deficient structure displayed an opposite trend. The performance in the hydrogenation of naphthalene to tetralin was used to evaluate the catalyst activity. It was found that the sequence of naphthalene conversion over catalysts was consistent with the corresponding content of S vacancies, indicating that S vacancies were more efficient active sites. DFT calculation results revealed that both molecular H2 and naphthalene exhibited a pronounced inclination towards adsorption on S vacancies as compared to intact surface of Fe1‐xS. The increasing amount of S vacancies facilitated the adsorption of reactants and the weakening of naphthalene C‐C bonds.

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Theoretical exploration of the interaction between hydrogen and pyrite-type FeS2 surfaces

Cited by 9 publications

References 45 publications

Operando exploration of tribochemical decomposition in synthetic FeS₂ thin film and mineral iron pyrite

Operando exploration of tribochemical decomposition in synthetic FeS₂ thin film and mineral iron pyrite

Effect of Impurity Atoms on the Adsorption/Dissociation of Hydrogen Sulfide and Hydrogen Diffusion on the Fe(100) Surface

Sulfur Vacancies are the Active Sites in the Iron Sulfide Catalyst for the Hydrogenation of Naphthalene

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Theoretical exploration of the interaction between hydrogen and pyrite-type FeS2 surfaces

Cited by 9 publications

References 45 publications

Operando exploration of tribochemical decomposition in synthetic FeS2 thin film and mineral iron pyrite

Operando exploration of tribochemical decomposition in synthetic FeS2 thin film and mineral iron pyrite

Effect of Impurity Atoms on the Adsorption/Dissociation of Hydrogen Sulfide and Hydrogen Diffusion on the Fe(100) Surface

Sulfur Vacancies are the Active Sites in the Iron Sulfide Catalyst for the Hydrogenation of Naphthalene

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Operando exploration of tribochemical decomposition in synthetic FeS₂ thin film and mineral iron pyrite

Operando exploration of tribochemical decomposition in synthetic FeS₂ thin film and mineral iron pyrite