Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface

Yin, Xiaoran; Wang, Haitao; Han, En‐Hou

doi:10.1016/j.susc.2019.121504

Cited by 13 publications

(4 citation statements)

References 41 publications

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“…It is observed that for H* at this coverage, the hollow site yielded the most negative adsorption energy. Much of the previous literature, both computational and experimental, identifies either the hollow or long bridge as the most favorable site [36][37][38][39][40][41][42][43][44] and, we highlight the small geometric distance distinguishing these two sites. Similarly, OH* and O* were also observed to prefer the hollow site, and for all other coverages on the terrace we assume this site will be most favorable.…”

Section: Resultsmentioning

confidence: 72%

“…Thus, general fundamental insights of the electrochemical iron interface is needed to further advance the electrowinning process. While there is extensive surface science literature on the interaction of iron with water and its constituent molecules, [36][37][38][39][40][41][42][43][44][45] as well as established bulk iron-water Pourbaix diagrams, 23,[46][47][48] a full unified electrochemical mapping in the form of a surface Pourbaix diagram has yet to be proposed. In the electrocatalysis field where similar challenges of unification have arisen, surface Pourbaix diagrams have been a powerful tool to predict the surface as a function of electrochemical environment and thereby inform selectivity trends (e.g.…”

Section: Introductionmentioning

confidence: 99%

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Electrowinning for room-temperature ironmaking: Mapping the electrochemical aqueous iron interface

Kavalsky,

Viswanathan

2024

Preprint

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A promising route towards room-temperature ironmaking is electrowinning, where iron ore dissolution is coupled with cation electrodeposition to grow pure iron. However, poor faradaic efficiencies against the hydrogen evolution reaction (HER) is a major bottleneck. To develop a mechanistic picture of this technology, we conduct a first-principles thermodynamic analysis of the Fe110 aqueous electrochemical interface. Constructing a surface Pourbaix diagram, we predict that the iron surface will always drive towards adsorbate coverage. We calculate theoretical overpotentials for terrace and step sites and predict growth at the step sites are likely to dominate. Investigating the hydrogen surface phases we model several hydrogen absorption mechanisms, all of which are predicted to be endothermic. Additionally, for HER we identify step sites as being more reactive than on the terrace, and with competitive limiting potentials to iron plating. The results presented here further motivate electrolyte design towards HER suppression.

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Section: Resultsmentioning

confidence: 72%

Section: Introductionmentioning

confidence: 99%

Electrowinning for room-temperature ironmaking: Mapping the electrochemical aqueous iron interface

Kavalsky,

Viswanathan

2024

Preprint

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“…Then, the optimized Cu species were placed on the surface of the model, and their interaction was simulated. The stability of adsorbates surface could be determined using the adsorption energies (Eads) [28], and the adsorption energy of the adsorbates on the specularite surface was calculated as follows [29][30][31]:…”

Section: Computational Detailsmentioning

confidence: 99%

“…where E ads represents the adsorption energy; E adsorbate/slab represents the energy of the adsorbed specularite (0 0 1) surface; E adsorbate represents the energy of the adsorbate; and E slab represents the energy of the specularite (0 0 1) surface. The more negative the adsorption energy, the stronger the interaction between the adsorbates and the specularite surface [31,32].…”

Section: The Effect Of Cu Species Adsorbed On the Structure Of The Specularite (0 0 1) Surfacementioning

confidence: 99%

Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations

Huangfu

Zhang

et al. 2021

Minerals

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Cu2+ exhibited a good activation effect on specularite. However, its microscopic activation mechanism needs further study. Additionally, Cu2+ was mainly present in the flotation solution as Cu2+, Cu(OH)+, and Cu(OH)2 at pH = 7. Therefore, density functional theory (DFT) calculations were used to investigate the effect of Cu species such as Cu2+, Cu(OH)+, and Cu(OH)2 adsorbed on the crystal structure and properties of the specularite (0 0 1) surface. The adsorption mechanism of different Cu components on the surface was also further clarified by the analyses of the adsorption model, adsorption energy, partial density of states (PDOS), charge transfer, and bond properties. In addition, the obtained results are discussed. Based on the obtained results, it can be concluded that the geometric structure and electronic properties on the surface changed after adsorbing Cu components and that the O3–Fe1–O1 structure was more susceptible to the adsorbates. The adsorption engines results show that Cu components could be spontaneously adsorbed onto the specularite (0 0 1) surface with adsorption energies of −0.76, −0.85, and −1.78 eV, corresponding to Cu2+, CuOH+, and Cu(OH)2, respectively. Therefore, the adsorption stability of the Cu species on the specularite surface increased in the order of Cu2+ < Cu(OH)+ < Cu(OH)2. Additionally, the adsorption sites for Cu species on the surface were different. Cu2+ interacted mainly with O atoms on the surface, forming Cu–O complexes, while Cu(OH)+ and Cu(OH)2 acted mainly through the O atom of –OH, interacting with Fe atoms to form Cu–O–Fe complexes. The formation of Cu–O and Cu–O–Fe complexes increased the adsorption sites for sodium oleate, with more hydrophobic species being generated to improve the floatability of specularite.

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Computational insights into the corrosion-resistant alloying elements on Fe(110) surface

2021

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Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface

Cited by 13 publications

References 41 publications

Electrowinning for room-temperature ironmaking: Mapping the electrochemical aqueous iron interface

Electrowinning for room-temperature ironmaking: Mapping the electrochemical aqueous iron interface

Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations

Computational insights into the corrosion-resistant alloying elements on Fe(110) surface

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