Kinetics and thermodynamics of the lithium insertion reaction in spinel phase LixMn2O4

Barker, J.; West, Keld; Saidi, Y.; Pynenburg, R.; Zachau‐Christiansen, B.; Koksbang, R.

doi:10.1016/0378-7753(94)02128-p

Cited by 50 publications

(51 citation statements)

References 8 publications

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“…In the present scenario, the debye length of the species changed in the each step movement of the electrolyte and hence was written as [30] where N sol was the number of solvent molecules assumed here and n varied from 1 to n final . Upon substituting all constants in the above equation, debye length at any concentration and at any instant in the solution phase was written as k db,n = v 1 z 2 p + z 2 n × (N n−1 + 18000) × 88.103 [31] where v 1 was the volume of the simulation box, represented as (2d) 3 . Now K db could be further used to calculate number of solvent molecules shed at each instant in solution phase…”

Section: Methodsmentioning

confidence: 99%

Modeling of Lithium Ion Batteries Employing Grand Canonical Monte Carlo and Multiscale Simulation

Kar

Harinipriya

2014

J. Electrochem. Soc.

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In the current investigation modeling of two half cells (LiMn 2 O 4 cathode and carbon anode) followed by modeling of the complete cell of the battery employing Grand Canonical Monte Carlo simulations to evaluate open circuit potential and energetic of the process involved had been carried out. Current model takes into account the effect of electrolyte and temperature variations on various battery parameters like open circuit potential, cell current, cell voltage and free energy of Li + intercalation/deintercalation. Estimation of open circuit potential (OCV) of Lithium ion batteries becomes vital as it is a crucial parameter in (i) estimating diffusion coefficient of lithium in the electrode material during charge/discharge process, (ii) obtaining entropy of the reaction and internal energy calculations and (iii) understanding thermal runaway problems. The strong dependence of OCV with the state of charge (SOC) of the battery and temperature makes the prediction more difficult. To avoid computational tediousness, Grand Canonical Monte Carlo technique coupled with multiscale simulation is employed to predict experimental OCV of LiMn 2 O 4 cathode material in the presence of electrolyte solution.The lithium-ion battery is an ideal candidate for a wide variety of applications due to its light weight, high energy/power density and operating voltage. Lithium-ion (Li-ion) batteries most commonly used for energy storage in portable electronic devices exhibit numerous advantages compared to other present day battery technologies like lead acid, nickel metal hydrides etc. They provide one of the best energy-to-weight ratios, exhibit no memory effects and experience low self-discharge when not in use. These beneficial properties, as well as decreasing costs, have established Li-ion batteries as a leading candidate for the next generation of automotive and aerospace applications. 1,2 Compounds such as Li x CoO 2 , Li x Mn 2 O 4 , Li x NiO 2 and Li x Ni 0 . 5 Co 0 . 5 O 2 have been investigated recently as the positive materials for lithium batteries. 3 Manganese oxide spinel, in particular, is an attractive candidate for the positive electrodes because of its low cost and environmentally benign characteristics. [2][3][4] The fundamental understanding of the Lithium intercalation reaction in manganese oxide spinel and its effect on the energy of the intercalation reaction are of great interest. Estimation of open circuit potential (OCV) of Lithium ion batteries becomes vital as it is a crucial parameter in (i) estimating diffusion coefficient of lithium in the electrode material during charge/discharge process, (ii) obtaining entropy of the reaction and internal energy calculations and (iii) understanding thermal runaway problems. The strong dependence of OCV with the state of charge (SOC) of the battery and temperature makes the prediction more difficult. To avoid computational tediousness, Grand Canonical Monte Carlo technique coupled with multiscale simulation is employed to predict OCV of Li x Mn 2 O 4 cathode material....

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Section: Methodsmentioning

confidence: 99%

Modeling of Lithium Ion Batteries Employing Grand Canonical Monte Carlo and Multiscale Simulation

Kar

Harinipriya

2014

J. Electrochem. Soc.

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“…The curve of potential dependency of the diffusion coefficient for LiMn 2 O 4 is generally associated with two minima at potentials of redox couples [27]. This phenomenon is essential for such electrochemical systems and can be explained from standpoint of statistical mechanic [28].…”

Section: Resultsmentioning

confidence: 99%

Electrochemical properties of LiMn2O4 cathode material doped with an actinide

Eftekhari¹,

Moghaddam²,

Solati‐Hashjin³

2006

Journal of Alloys and Compounds

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“…Substituting eqs. (14)) against the plots from literature [10][11], respectively, gives a p-value for the deviations of less than 0.05 for both cases. 2 that the plot for this one-parameter Margules equation (eq.…”

Section: The Nernst-gibbs Energy Modelmentioning

confidence: 87%

“…[6] described the oneparameter Margules expressions for the activity coefficients of species y and z as ln(~/y) = AI(1-X) 2 (11) and ln(~/z) = A1 X 2 (12) where A~ is the system specific parameter. (14)) cannot be used to represent the true nature of the results obtained by the experimental work of Barker et al [10] and Schmutz et al [11]. (11) and (12) It can be observed from Fig.…”

Section: The Nernst-gibbs Energy Modelmentioning

confidence: 99%

Thermodynamic analysis of lithium ion cells

Ali

2005

Ionics

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The thermodynamics of ideal and non-ideal solutions has been applied to the electrochemically active lithium-based positive electrode to provide insight into the electrostatic potential as a function of the state-of-discharge. The Nernst and the Margules expressions are incorporated in the derivation for the electrostatic potential expression using the total Gibbs free energy equation.The resulting expression is applied to a lithium cell in order to study its discharge profile. These predicted results are compared with established results from the literature and a comparison is performed to validate the agreement between the predicted and the published results.

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Kinetics and thermodynamics of the lithium insertion reaction in spinel phase LixMn2O4

Cited by 50 publications

References 8 publications

Modeling of Lithium Ion Batteries Employing Grand Canonical Monte Carlo and Multiscale Simulation

Modeling of Lithium Ion Batteries Employing Grand Canonical Monte Carlo and Multiscale Simulation

Electrochemical properties of LiMn2O4 cathode material doped with an actinide

Thermodynamic analysis of lithium ion cells

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