Understanding electrode materials of rechargeable lithium batteries via DFT calculations

Zhang, Tianran; Li, Daixin; Tao, Zhanliang; Chen, Jun

doi:10.1016/j.pnsc.2013.04.005

Cited by 81 publications

(36 citation statements)

References 206 publications

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“…Computational techniques are a unique tool to quickly screen a variety of structures and compositions to identify potential electrode materials for these novel technologies. The capability of DFT to investigate Li intercalation electrode materials is well documented in several reviews [7][8][9][10][11] . The general strategy is firstly to calculate average voltage and volume changes associated to the Li insertion reaction.…”

Section: Introductionmentioning

confidence: 99%

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

Dompablo

Krich

Nava-Avendaño

et al. 2016

Phys. Chem. Chem. Phys.

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Basic electrochemical characteristics of CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni) as cathode materials for Ca ion batteries are investigated using first principles calculations at the Density Functional Theory level (DFT). Calculations have been performed within the Generalized Gradient Approximation (GGA) and GGA+U methodologies, and considering cubic and orthorhombic perovskite structures for CaxMO3 (x = 0, 0.25, 0.5, 0.75 and 1). The analysis of the calculated voltage-composition profile and volume variations identifies CaMoO3 as the most promising perovskite compound. It combines good electronic conductivity, moderate crystal structure modifications, and activity in the 2-3 V region with several intermediate CaxMoO3 phases. However, we found too large barriers for Ca diffusion (around 2 eV) which are inherent to the perovskite structure. The CaMoO3 perovskite was synthesized, characterized and electrochemically tested, and results confirmed the predicted trends.

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Section: Introductionmentioning

confidence: 99%

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

Dompablo

Krich

Nava-Avendaño

et al. 2016

Phys. Chem. Chem. Phys.

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“…The distortion of the octahedral sites have a profound effect on the mobility of cations in the tunnels as discussed in previous studies focused on lithium ion conductors . Another important structural feature pointed out in this work is the displacement of tunnel cations from special positions (2 b ).…”

Section: Introductionmentioning

confidence: 99%

Structural Evolution in Hollandite Solid Solutions Across the A‐Site Compositional Range from Ba_1.33Ga_2.66Ti_5.34O₁₆ to Cs_1.33Ga_1.33Ti_6.67O₁₆

Feygenson

Page

et al. 2016

J. Am. Ceram. Soc.

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Hollandite solid solutions along the A‐site compositional range from the pure barium end‐member Ba1.33Ga2.66Ti5.34O16 to the pure cesium end‐member Cs1.33Ga1.33Ti6.67O16 have been synthesized using a solid‐state reaction technique. The crystal structure of the hollandite across the entire compositional range remained in the I4/m space group. Structural evolution was resolved by neutron diffraction, total scattering data, and density functional theory calculations. A trend of decreasing thermodynamic stability with smaller tunnel cations was attributed to increased structural distortion observed in the system. In addition, the tunnel cations' local environment was studied in the eightfold coordinated oxygen cavities. Local binding features of the tunnel cations reveals that the hollandite structure can strongly stabilize tunnel cations, even at elevated temperatures up to 500 K.

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“…The process of Li þ transport has thus been extensively studied in LiB anodes and cathodes using impedance spectroscopy and nuclear magnetic resonance as well as density functional theory (DFT) methods. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] DFT calculations have provided detailed information on type of dominant ion carriers and their diffusion mechanisms in LiB. 14 22 Li transport via the exchange mechanism (-interstitial Li-Li site-interstitial Li-) has been reported in solid-electrolyte-interphase materials such as Li 2 CO 3 .…”

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confidence: 99%

Thermodynamics and kinetics of defects in Li2S

Moradabadi

Kaghazchi

2016

Applied Physics Letters

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Li2S is the final product of lithiation of sulfur cathodes in lithium-sulfur (Li-S) batteries. In this work, we study formation and diffusion of defects in Li2S. It is found that for a wide range of voltages (referenced to metal Li) between 0.17 V and 2.01 V, positively charged interstitial Li (Li+) is the most favorable defect type with a fixed formation energy of 1.02 eV. The formation energy of negatively charged Li vacancy (VLi−) is also constant, and it is only 0.13 eV higher than that of Li+. For a narrow range of voltages between 0.00 V and 0.17 V, the formation energy of neutral S vacancy is the lowest and it decreases with decreasing the cell voltage. The energy barrier for Li+ diffusion (0.45 eV), which takes place via an exchange mechanism, is 0.18 eV higher than that for VLi− (0.27 eV), which takes place via a single vacancy hopping. Considering formation energies and diffusion barriers, we find that ionic conductivity in Li2S is due to both Li+ and VLi−, but the latter mechanism being slightly more favorable.

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Understanding electrode materials of rechargeable lithium batteries via DFT calculations

Cited by 81 publications

References 206 publications

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

Structural Evolution in Hollandite Solid Solutions Across the A‐Site Compositional Range from Ba_1.33Ga_2.66Ti_5.34O₁₆ to Cs_1.33Ga_1.33Ti_6.67O₁₆

Thermodynamics and kinetics of defects in Li2S

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Understanding electrode materials of rechargeable lithium batteries via DFT calculations

Cited by 81 publications

References 206 publications

In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

Structural Evolution in Hollandite Solid Solutions Across the A‐Site Compositional Range from Ba1.33Ga2.66Ti5.34O16 to Cs1.33Ga1.33Ti6.67O16

Thermodynamics and kinetics of defects in Li2S

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In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

Structural Evolution in Hollandite Solid Solutions Across the A‐Site Compositional Range from Ba_1.33Ga_2.66Ti_5.34O₁₆ to Cs_1.33Ga_1.33Ti_6.67O₁₆