Computer simulation studies on electrodeposition of zinc

Ravi, Remya; Raj, A. Sundara; Parthiban, Thirumalai; Radhakrishnan, G.; Kalidoss, R.

doi:10.1016/0254-0584(93)90049-r

Cited by 3 publications

(3 citation statements)

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“…As in other models for reductive electrodeposition, − attractive interactions between metal cations and either the electrode or the reduced metal atoms on the electrode are neglected. The neglect of these forces (as well as the associated ion-migration flux) is justified by charge screening on short lengthscales. , …”

Section: Methodsmentioning

confidence: 99%

“…The development of molecular simulation methods to understand and explore lithium dendrite formation provides a powerful approach to addressing these questions. A variety of lattice-based models have been employed to study short-lengthscale dendrite formation. − For example, coarse-grained (CG) lattice models in three dimensions have been shown to reproduce analytical expressions for concentration profiles and cell current, whereas two- and three-dimensional CG models have examined the morphology and growth rate of dendrites as a function of applied overpotential and the distribution of nucleation sites along the anode. , Furthermore, electronic network models have been developed to study deposition dynamics and heat generation using continuum representations for the system . However, particle-based simulations of pulse charging in an electrochemical cell have not been previously reported.…”

Section: Introductionmentioning

confidence: 99%

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Suppression of Dendrite Formation via Pulse Charging in Rechargeable Lithium Metal Batteries

2012

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We introduce a coarse-grained simulation model for the reductive deposition of lithium cations in secondary lithium metal batteries. The model accounts for the heterogeneous and nonequilibrium nature of the electrodeposition dynamics, and it enables simulation of the long timescales and lengthscales associated with metal dendrite formation. We investigate the effects of applied overpotential and material properties on earlystage dendrite formation, as well as the molecular mechanisms that govern this process. The model confirms that dendrite formation propensity increases with the applied electrode overpotential, and it demonstrates that application of the electrode overpotential in time-dependent pulses leads to dramatic suppression of dendrite formation while reducing the accumulated electrode on-time by as much as 96%. Moreover, the model predicts that time dependence of the applied electrode overpotential can lead to positive, negative, or zero correlation between cation diffusivity in the solid−electrolyte interphase (SEI) and dendrite formation propensity. Analysis of the simulation trajectories reveals that dendrite formation emerges from a competition between the timescales for cation diffusion and reduction at the anode/SEI interface, with lower applied overpotentials and shorter electrode pulse durations shifting this competition in favor of lower dendrite formation propensity. This work provides a molecular basis for understanding and designing pulsing waveforms that mitigate dendrite formation while minimally affecting battery charging times.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Suppression of Dendrite Formation via Pulse Charging in Rechargeable Lithium Metal Batteries

2012

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“…The characteristic simulation parameters are given in table 1. Ravi et al [20] postulated a direct proportionality between area fraction and bulk concentration. The area fraction reported in table 1 corresponds to a bulk concentration of 0.055 M, which is typical of those used in electrodeposition experiments [21] ( t ∼ a 2 /D, where a is the radius of the ion and D is the diffusion coefficient).…”

Section: Simulation Techniquementioning

confidence: 99%

Effect of interfacial reaction rate on the morphogenesis of nanostructured coatings in a simulated electrodeposition process

Magan¹,

Sureshkumar²

2005

Nanotechnology

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Brownian dynamics simulations (BDSs) are performed to investigate the influence of interfacial electrochemical reaction rate on the evolution of coating morphology on circular fibres. The boundary condition for the fluid phase concentration, representing the balance between the rates of interfacial reaction and transport of ions by bulk diffusion, is incorporated into the BDS by using a reaction probability, P(s). Different modes of growth, ranging from diffusion limited ([Formula: see text]) to reaction controlled [Formula: see text], are studied. It is found that, consistent with experimental observations, two distinct morphological regimes exist, with a dense and uniform structure for [Formula: see text] (reaction limited deposition (RLD)) and an open and porous one as [Formula: see text] (diffusion limited deposition (DLD)). An analysis of the fractal dimension indicates that this morphological transition occurs at P(s)≈0.3. Long-time power-law scalings for the evolution of thickness [Formula: see text] and roughness (ξ) of the coating exist, i.e. [Formula: see text] with 0.86≤α≤0.91 and 0.56≤β≤0.93 for 0.01≤P(s)≤1. These values are different from those reported for sequential, pseudo-time lattice simulations on planar surfaces, signifying the importance of multiparticle dynamics and surface curvature. The internal structure and porosity of the coating are characterized quantitatively by the radial density profile, pair correlation function, two-point probability function, void distribution function and pore area distribution. For RLD the radial density, ρ(n), remains nearly constant, while for DLD ρ(n) follows a power law, [Formula: see text]. The coating exhibits short ranged order in the RLD regime while a long range order is created by DLD. The void distribution function becomes broader with increasing P(s), indicating that in the RLD regime the coating consists of small and spherical pores, while in the DLD regime large and elongated pores are obtained. The pore area distribution shows narrower distributions in DLD for small pores, while the area of the largest pore increases by nearly three orders of magnitude as one moves from the RLD to the DLD regime. Such morphological diversity could be potentially exploited for applications such as percolation, catalysis and surface protection.

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Interpreting the main effects on the efficiency and morphology for establishing a procedure of electrodepositing Zn from purified chloride SPL solutions

Zakiyya,

Illés,

Kékesi

2024

Preprint

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Detailed potentiodynamic and galvanostatic methods have been used to investigate the electrodeposition of Zn and to develop a reliable recovery method from a purified and concentrated spent pickling liquor (SPL) of hot dip galvanization. Applying various combinations of Zn concentration, pH, agitation, apparent current density (c.d.) and additional NaCl concentration, a uniform initial deposit could be observed at the cathode, however the subsequent dendrite formation and the development of protrusion at the edges were targeted for a deeper investigation. The potentiodynamic experiments, showed the importance of H2 evolution influenced by the electrolyte properties and the cathodic polarization. The cathodic current was dominated by Zn reduction in the pH > 2 range during the fast potentiodynamic runs of the 30 – 150 g/dm3 Zn concentration range in the stationary electrolyte. Increasing the Zn concentration could considerably improve the deposit morphology. In the long-term galvanostatic experiments the current efficiency increased with the increase of pH in the examined wide Zn concentration range but the c.d. needs optimization. A current efficiency (c.e.) of ~99% can be reached with an electrolyte of pH ~5, Zn concentration ~50 g/dm3 applying a c.d. in the 300 – 600 A/m2 range. At low (~10 g/dm3) Zn concentrations the rate of hydrogen evolution increases dramatically. The addition of NaCl can practically improve the c.e. if the Zn concentration is at least around 50 g/dm3. In contrast, this improvement is largely off-set by the negative effects of strong H2 evolution at as low Zn concentrations as e.g. 10 g/dm3. Higher NaCl additions or too high Cl- ion concentrations, however inhibit the cathodic reaction of the electroactive species by stronger chloro-complex formation. In this case the intensive H+ reduction causes hydroxide precipitation.

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Computer simulation studies on electrodeposition of zinc

Cited by 3 publications

References 10 publications

Suppression of Dendrite Formation via Pulse Charging in Rechargeable Lithium Metal Batteries

Suppression of Dendrite Formation via Pulse Charging in Rechargeable Lithium Metal Batteries

Effect of interfacial reaction rate on the morphogenesis of nanostructured coatings in a simulated electrodeposition process

Interpreting the main effects on the efficiency and morphology for establishing a procedure of electrodepositing Zn from purified chloride SPL solutions

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