Pyrite in contact with supercritical water: the desolation of steam

Stirling, András; Rozgonyi, Tamás; Krack, Matthias; Bernasconi, Marco

doi:10.1039/c5cp01146a

Cited by 9 publications

(10 citation statements)

References 54 publications

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“…When moving to extreme thermodynamic conditions of high temperature and pressure, the structural and orientational ordering of water reduces substantially, while the HB network is severely disrupted, as found by ab initio MD of supercritical water on pyrite. 48 However, it is in the dynamical behaviour that the most important differences manifest themselves, with self-diffusion coefficients increased by an order of magnitude.…”

Section: Discussionmentioning

confidence: 99%

Structure and dynamics of water at the mackinawite (001) surface

Terranova

Leeuw

2016

The Journal of Chemical Physics

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We present a molecular dynamics investigation of the properties of water at the interface with the mackinawite (001) surface. We find water in the first layer to be characterised by structural properties which are reminiscent of hydrophobic substrates, with the bulk behaviour being recovered beyond the second layer. In addition, we show that the mineral surface reduces the mobility of interfacial water compared to the bulk. Finally, we discuss the important differences introduced by simulating water under conditions of high temperature and pressure, a scenario relevant to geochemistry.

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Section: Discussionmentioning

confidence: 99%

Structure and dynamics of water at the mackinawite (001) surface

Terranova

Leeuw

2016

The Journal of Chemical Physics

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“…Like pyrite, pyrrhotites are very reactive toward molecular oxygen, which is easily incorporated into their surfaces. − In order for the catalytic mechanisms to be understood properly, we need to achieve a detailed knowledge of the oxidized substrate available to the reactants after exposure to ambient air. However, contrary to pyrite, − theoretical investigations of pyrrhotite surfaces are scarce and none exist to the authors’ knowledge on their oxidation.…”

Section: Introductionmentioning

confidence: 99%

Initial Oxygen Incorporation in the Prismatic Surfaces of Troilite FeS

et al. 2018

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We present a theoretical investigation of the prismatic (011̅0) surface of troilite in an oxidizing environment, which aims to elucidate the presence of oxygen detected experimentally in the pyrrhotite Fe1–x S nanoparticles. We find that atomic oxygen adsorbs in Fe–O–Fe bridging motifs, which are thermodynamically stable under ambient conditions. During the first oxidation steps, the formation of the S–O bond is less favored than Fe–O, suggesting that the sulfur oxides detected experimentally form only subsequently. We predict, moreover, that substitution of sulfur for oxygen can occur. The appearance of Fe–O–Fe–O–Fe bridging motifs due to successive adsorptions points toward a clustering growth of the oxidic units. In agreement with the experimental observations, the oxidation of troilite is exothermic, where the equilibrium between adsorption and substitution is influenced by the presence of Fe vacancies.

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“…In addition to the research concerning metal oxides, the interaction between Sub&SCW and pyrite (FeS 2 ) has been investigated from the interest of prebiotic chemical reactions occurred in the ancient earth. Stirling et al 51 studied the behavior of supercritical water on pyrite at 527 °C and 100 MPa (ρ = 0.5 g/cm 3 ) by ab initio molecular dynamics simulation. They reported that, in contrast to the ambient conditions where the surface in fully covered with adsorbed water molecules, supercritical conditions effectively eliminate the water adsorption layer from the surface, suggesting that both iron and sulfur sites are available for chemical reactions.…”

Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 99%

Solid Acid/Base Catalysis in Sub- and Supercritical Water

Akizuki

Oshima

2018

Ind. Eng. Chem. Res.

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Solid acid/base catalysis in sub-and supercritical water (Sub&SCW) is a promising method to control organic reactions such as biomass conversions to chemicals and fuels, organic synthetic reactions, and degradation reactions. Synergistically using the unique characteristics of Sub&SCW and the catalytic properties of solid acid/base compounds, high reaction rates and/or high product selectivity can be achieved. This Review provides an overview of the use of solid acid/base catalysts for Sub&SCW reactions. Recent progress in the elucidation of the acid/base catalytic properties of solid catalysts in Sub&SCW and the effect of water properties on the catalysis is introduced. In addition, the application of solid acid/base catalysts in several research fields and the stability of these catalysts during reactions is discussed.

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Pyrite in contact with supercritical water: the desolation of steam

Cited by 9 publications

References 54 publications

Structure and dynamics of water at the mackinawite (001) surface

Structure and dynamics of water at the mackinawite (001) surface

Initial Oxygen Incorporation in the Prismatic Surfaces of Troilite FeS

Solid Acid/Base Catalysis in Sub- and Supercritical Water

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