scholarly journals Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations

2017 ◽  
pp. 135-149 ◽  
Author(s):  
Attila Gyulassy ◽  
Aaron Knoll ◽  
Kah Chun Lau ◽  
Bei Wang ◽  
Peer-Timo Bremer ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ion Diffusion ◽  
Battery Materials

Lithium ion diffusion in Li4+xTi5O12: From ab initio studies

2011 ◽  
Vol 56 (17) ◽  
pp. 6084-6088 ◽  
Author(s):  
Y.C. Chen ◽  
C.Y. Ouyang ◽  
L.J. Song ◽  
Z.L. Sun
Keyword(s):  
Ab Initio ◽  
Lithium Ion ◽  
Ion Diffusion ◽  
Lithium Ion Diffusion

Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics

2019 ◽  
Vol 31 (15) ◽  
pp. 5778-5787 ◽  
Author(s):  
Tamar Zelovich ◽  
Leslie Vogt-Maranto ◽  
Michael A. Hickner ◽  
Stephen J. Paddison ◽  
Chulsung Bae ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Anion Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Anion Exchange Membranes ◽  
Ion Diffusion ◽  
Hydroxide Ion

scholarly journals Ab initio Structure Prediction Methods for Battery Materials : A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries

2020 ◽  
Vol 64 (2) ◽  
pp. 103-118 ◽  
Author(s):  
Angela F. Harper ◽  
Matthew L. Evans ◽  
James P. Darby ◽  
Bora Karasulu ◽  
Can P. Koçer ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structure Prediction ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Level Structure ◽  
Lithium Ion ◽  
Rechargeable Batteries ◽  
Random Structure ◽  
Voltage Profile ◽  
Battery Materials

Portable electronic devices, electric vehicles and stationary energy storage applications, which encourage carbon-neutral energy alternatives, are driving demand for batteries that have concurrently higher energy densities, faster charging rates, safer operation and lower prices. These demands can no longer be met by incrementally improving existing technologies but require the discovery of new materials with exceptional properties. Experimental materials discovery is both expensive and time consuming: before the efficacy of a new battery material can be assessed, its synthesis and stability must be well-understood. Computational materials modelling can expedite this process by predicting novel materials, both in stand-alone theoretical calculations and in tandem with experiments. In this review, we describe a materials discovery framework based on density functional theory (DFT) to predict the properties of electrode and solid-electrolyte materials and validate these predictions experimentally. First, we discuss crystal structure prediction using the Ab initio random structure searching (AIRSS) method. Next, we describe how DFT results allow us to predict which phases form during electrode cycling, as well as the electrode voltage profile and maximum theoretical capacity. We go on to explain how DFT can be used to simulate experimentally measurable properties such as nuclear magnetic resonance (NMR) spectra and ionic conductivities. We illustrate the described workflow with multiple experimentally validated examples: materials for lithium-ion and sodium-ion anodes and lithium-ion solid electrolytes. These examples highlight the power of combining computation with experiment to advance battery materials research.

scholarly journals Chemo-mechanical study of dislocation mediated ion diffusion in lithium-ion battery materials

2021 ◽  
Vol 130 (3) ◽  
pp. 035103
Author(s):  
Christoph Reimuth ◽  
Binbin Lin ◽  
Yangyiwei Yang ◽  
Peter Stein ◽  
Xiandong Zhou ◽  
...  
Keyword(s):  
Lithium Ion Battery ◽  
Lithium Ion ◽  
Ion Diffusion ◽  
Battery Materials ◽  
Mechanical Study

Revealing sodium-ion diffusion in alluaudite-type Na4–2M1+(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies

2021 ◽  
Vol 293 ◽  
pp. 121800
Author(s):  
A.L. Buzlukov ◽  
N.I. Medvedeva ◽  
D.V. Suetin ◽  
A.V. Serdtsev ◽  
Y.V. Baklanova ◽  
...  
Keyword(s):  
Ab Initio ◽  
Mas Nmr ◽  
Sodium Ion ◽  
Ion Diffusion

scholarly journals Boosting fast energy storage by synergistic engineering of carbon and deficiency

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Shengjue Deng ◽  
He Zhu ◽  
Guizhen Wang ◽  
Mi Luo ◽  
Shenghui Shen ◽  
...  
Keyword(s):  
Oxygen Deficiency ◽  
Electronic Conductivity ◽  
High Capacity ◽  
Lithium Ion ◽  
Diffusion Path ◽  
Activation Process ◽  
Ion Diffusion ◽  
Battery Materials ◽  
Fast Charging

AbstractExploring advanced battery materials with fast charging/discharging capability is of great significance to the development of modern electric transportation. Herein we report a powerful synergistic engineering of carbon and deficiency to construct high-quality three/two-dimensional cross-linked Ti2Nb10O29−x@C composites at primary grain level with conformal and thickness-adjustable boundary carbon. Such exquisite boundary architecture is demonstrated to be capable of regulating the mechanical stress and concentration of oxygen deficiency for desired performance. Consequently, significantly improved electronic conductivity and enlarged lithium ion diffusion path, shortened activation process and better structural stability are realized in the designed Ti2Nb10O29−x@C composites. The optimized Ti2Nb10O29−x@C composite electrode shows fast charging/discharging capability with a high capacity of 197 mA h g−1 at 20 C (∼3 min) and excellent long-term durability with 98.7% electron and Li capacity retention over 500 cycles. Most importantly, the greatest applicability of our approach has been demonstrated by various other metal oxides, with tunable morphology, structure and composition.

scholarly journals An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

Materials ◽  
2017 ◽  
Vol 10 (7) ◽  
pp. 761 ◽  
Author(s):  
Kehua Zhong ◽  
Yanmin Yang ◽  
Guigui Xu ◽  
Jian-Min Zhang ◽  
Zhigao Huang
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio ◽  
Simulation Study ◽  
Kinetic Monte Carlo ◽  
Lithium Ion ◽  
Ion Diffusion ◽  
Monte Carlo Simulation Study ◽  
Kinetic Monte Carlo Simulation ◽  
Lithium Ion Diffusion
Sign in / Sign up

Export Citation Format

Share Document