3D Li Diffusion in c-LixTiS2 (x = 0.69 and 0.75): A Theoretical Study
-
and
Abstract
Lithium diffusion in the spinel type cubic titanium disulphide (c-LixTiS2, x = 0.69 and 0.75) is investigated theoretically with periodic density-functional theory (DFT) method. The calculated unit cell length and bond distances for a series of LixTiS2 (0 < x < 1) compounds are in agreement with the experimental data, with the maximum deviation of +0.06% for the lattice parameter and −1.2% for the bond length. In agreement with Vegard's law, the unit cell length a is an almost linear function of x. The calculated average intercalation potentials for the series LixTiS2 (0 < x < 1) range between 1.6 to 1.9 V which is in the range of experimental findings. Competing pathways for Li diffusion in c-LixTiS2 (x = 0.69 and 0.75) are investigated using the climbing-image Nudged-Elastic-Band (cNEB) approach. Li+ ions can migrate along the 〈100〉 and 〈110〉 directions suggesting that Li+ diffusion in c-LixTiS2 is three-dimensional (3D). The calculated activation energy values for the considered migration pathways show that Li+ diffusion along the 〈100〉 directions is more preferable that that along the 〈110〉 directions.
Acknowledgement
M. M. Islam is grateful to Deutschen Forschungsgemeinschaft (DFG) for the post-doctorate funding of DFG-Forschergruppe 1277 molife “Mobilität von Li-Ionen in Festkörpern” project.
©2015 Walter de Gruyter Berlin/Boston
Articles in the same Issue
- Frontmatter
- Preface
- Lithium Ions in Solids – Between Basics and Better Batteries
- 3D Li Diffusion in c-LixTiS2 (x = 0.69 and 0.75): A Theoretical Study
- The High-Temperature Transformation from 1T- to 3R-LixTiS2 (x = 0.7, 0.9) as Observed in situ with Neutron Powder Diffraction
- Kinetics of Lithium Intercalation in TiX2 Single Crystals (X = S, Se, Te) under Hydrostatic Pressure
- A Novel Cell for Studying Ionic Transport in Powders During Compaction and Its Application to Lithium Silicate Glass Powder
- NMR and Impedance Spectroscopy Studies on Lithium Ion Diffusion in Microcrystalline γ-LiAlO2
- Lithium Diffusion in Ion-Beam Sputtered Amorphous LiAlO2
- Lattice Vibrations to Identify the Li/Na Ratio in LixNa2−xTi6O13 (x = 0…2)
- Li Ion Dynamics in Nanocrystalline and Structurally Disordered Li2TiO3
- A Secondary Ion Mass Spectrometry Study on the Mechanisms of Amorphous Silicon Electrode Lithiation in Li-Ion Batteries
- Surface and Interface Analysis of LiCoO2 and LiPON Thin Films by Photoemission: Implications for Li-Ion Batteries
- Synthesis and Electrochemical Behavior of Nanostructured Copper Particles on Graphite for Application in Lithium Ion Batteries
- Application of WSe2 Nanoparticles Synthesized by Chemical Vapor Condensation Method for Li-Ion Battery Anodes
- Mixed Ionic–Electronic Conducting Li4Ti5O12 as Anode Material for Lithium Ion Batteries with Enhanced Rate Capability – Impact of Oxygen Non-Stoichiometry and Aliovalent Mg2+-Doping Studied by Electron Paramagnetic Resonance
- Assessment of Surface Heterogeneity: a Route to Correlate and Quantify the 1st Cycle Irreversible Capacity Caused by SEI Formation to the Various Surfaces of Graphite Anodes for Lithium Ion Cells
Articles in the same Issue
- Frontmatter
- Preface
- Lithium Ions in Solids – Between Basics and Better Batteries
- 3D Li Diffusion in c-LixTiS2 (x = 0.69 and 0.75): A Theoretical Study
- The High-Temperature Transformation from 1T- to 3R-LixTiS2 (x = 0.7, 0.9) as Observed in situ with Neutron Powder Diffraction
- Kinetics of Lithium Intercalation in TiX2 Single Crystals (X = S, Se, Te) under Hydrostatic Pressure
- A Novel Cell for Studying Ionic Transport in Powders During Compaction and Its Application to Lithium Silicate Glass Powder
- NMR and Impedance Spectroscopy Studies on Lithium Ion Diffusion in Microcrystalline γ-LiAlO2
- Lithium Diffusion in Ion-Beam Sputtered Amorphous LiAlO2
- Lattice Vibrations to Identify the Li/Na Ratio in LixNa2−xTi6O13 (x = 0…2)
- Li Ion Dynamics in Nanocrystalline and Structurally Disordered Li2TiO3
- A Secondary Ion Mass Spectrometry Study on the Mechanisms of Amorphous Silicon Electrode Lithiation in Li-Ion Batteries
- Surface and Interface Analysis of LiCoO2 and LiPON Thin Films by Photoemission: Implications for Li-Ion Batteries
- Synthesis and Electrochemical Behavior of Nanostructured Copper Particles on Graphite for Application in Lithium Ion Batteries
- Application of WSe2 Nanoparticles Synthesized by Chemical Vapor Condensation Method for Li-Ion Battery Anodes
- Mixed Ionic–Electronic Conducting Li4Ti5O12 as Anode Material for Lithium Ion Batteries with Enhanced Rate Capability – Impact of Oxygen Non-Stoichiometry and Aliovalent Mg2+-Doping Studied by Electron Paramagnetic Resonance
- Assessment of Surface Heterogeneity: a Route to Correlate and Quantify the 1st Cycle Irreversible Capacity Caused by SEI Formation to the Various Surfaces of Graphite Anodes for Lithium Ion Cells
