Investigation of iron carbide (Fe3C) corrosion in water and acidic solution using ReaxFF molecular dynamics

Farzi, Nahid; Hydarifard, Mohammad-Hosein; Izadi, Mohammad; Sabzyan, Hassan

doi:10.1016/j.molliq.2020.114006

Cited by 9 publications

(3 citation statements)

References 42 publications

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“…In their study, it was found that the development of the oxides conforms to the logarithmic law. Farzi et al 19 have investigated the corrosion behavior of carbon steel in water and acidic solutions. The results of quantum mechanical calculations showed that the more stable products in water and acidic solutions are FeO 4 H 8 and FeO 5 H 9 , respectively.…”

Section: Introductionmentioning

confidence: 99%

Coupling Process between Droplet and Iron Investigated by Reactive Molecular Dynamics Simulations

Dong,

Zhao,

Kong

et al. 2024

ACS Omega

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The droplet-to-iron electrochemical reaction is common in nature and industrial production, and it causes damage to the economy, safety, and the environment. The electrochemical reaction of droplet-to-iron is a coupling process of wetting and corrosion. Presently, investigations into electrochemical reactions mainly focus on the corrosions caused by a solution, and wetting is rarely considered. However, for the droplet-to-iron electrochemical reaction, the mechanism of charge transfer in the process is still unclear. In this paper, a reactive molecular dynamics simulation model for the droplet-to-iron electrochemical reaction is developed for the first time. The electrochemical reaction of droplet-to-iron is studied, and the interaction between droplet wetting and corrosion on iron is investigated. The effects of temperature, electric field strength, and salt concentration on the electrochemical reaction are explored. Results show that droplet wetting on the iron surface and the formation of a single-molecular-layer ordered structure are prerequisites for corrosion. The hydroxyl radicals that penetrate the ordered structure acquire electrons from iron atoms on the substrate surface under the action of Coulomb forces and form ironcontaining oxides with these iron atoms. The corrosion products and craters lead to a reduced droplet height, which promotes droplet wetting on iron and further intensifies the droplet-to-iron electrochemical reaction.

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Section: Introductionmentioning

confidence: 99%

Coupling Process between Droplet and Iron Investigated by Reactive Molecular Dynamics Simulations

Dong,

Zhao,

Kong

et al. 2024

ACS Omega

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“…Studies have explored if Fe 3 C facilitates aqueous nitrate reduction (Lan et al 2020). Fe 3 C is a stable compound that is not reactive to heavy metal water contaminants (Farzi et al 2020). Additionally, the effect of the iron salts on the formation of BC-Fe 0 is still unclear.…”

Section: Introductionmentioning

confidence: 99%

Pyrolytic synthesis of graphene-encapsulated zero-valent iron nanoparticles supported on biochar for heavy metal removal

Karunaratne

Nayanathara

Navarathna

et al. 2022

Biochar

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Biochar (BC)-supported graphene-encapsulated zero-valent iron nanoparticle composites (BC-G@Fe0) are promising engineering nanocomposites that can be used to scavenge heavy metal from wastewater. However, the production of BC-G@Fe0 through carbothermal reduction using biomass as a carbon source remains challenging because of biomass pyrolysis complications. Here, we examined two carbothermal reduction routes for preparing BC-G@Fe0 using bamboo as the carbon source. The first route impregnated Fe ions (Fe2+/3+) into unpyrolyzed bamboo particles initially, followed by carbonization at 600–1000 °C. This process produced BC-G@Fe0 dominated by iron carbide (Fe3C), which led to low heavy metal removal efficiency (i.e., Cu2+ capacity of < 0.3 mmol g−1). In the second route, bamboo particles were pyrolyzed (600 °C) to biochar first, followed by impregnating this biochar with Fe ions, and then carbonized at 600–1000 °C. This route produces zero-valent iron nanoparticles, which resulted in high heavy metal removal capacities (i.e., 0.30, 1.58, and 1.91 mmol g−1 for Pb2+, Cu2+, and Ag+, respectively). The effects of carbonization temperature (600–1000 °C), iron source (i.e., iron nitrates, iron sulfate, ferrous chloride, and ferric chloride), and iron loading (5–40%) on the morphology, structure, and heavy metal ion aqueous uptake performance of BC-G@Fe0 were also investigated. This study revealed the formation mechanisms of BC-G@Fe0 through biomass carbothermal reduction, which could guide the application-oriented design of multifunctional iron-BC composites for water remediation. Graphical Abstract

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“…In the C-terminated domain, the minimum distance of C-N and C-O pairs does not change after heating/cooling cycles, as Figure S7 shows. All the RDF results indicate that there are no new bonds formed between SiC and solar salt.The possible chemical reaction was monitored by detecting the number of chemical species during the ReaxFF molecular dynamics[53]. It is seen from Figure6(d) that the number of SiC is constant 1.…”

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confidence: 99%

Heat transfer characteristics and compatibility of molten salt/ceramic porous composite phase change material

Zhang

Li²,

Yao³

et al. 2022

Nano Energy

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Investigation of iron carbide (Fe3C) corrosion in water and acidic solution using ReaxFF molecular dynamics

Cited by 9 publications

References 42 publications

Coupling Process between Droplet and Iron Investigated by Reactive Molecular Dynamics Simulations

Coupling Process between Droplet and Iron Investigated by Reactive Molecular Dynamics Simulations

Pyrolytic synthesis of graphene-encapsulated zero-valent iron nanoparticles supported on biochar for heavy metal removal

Heat transfer characteristics and compatibility of molten salt/ceramic porous composite phase change material

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