Li Ion Diffusion Mechanisms in LiFePO4: An ab Initio Molecular Dynamics Study

2011 ◽  
Vol 115 (45) ◽  
pp. 13045-13049 ◽  
Author(s):  
Jianjun Yang ◽  
John S. Tse
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Ion Diffusion ◽  
Li Ion ◽  
Diffusion Mechanisms

scholarly journals OH− and H3O+ Diffusion in Model AEMs and PEMs at Low Hydration: Insights from Ab Initio Molecular Dynamics

Membranes ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 355
Author(s):  
Tamar Zelovich ◽  
Mark E. Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Ab Initio ◽  
Cost Effective ◽  
Clean Energy ◽  
Proton Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Anion Exchange Membranes ◽  
Diffusion Mechanisms ◽  
Dynamics Simulations

Fuel cell-based anion-exchange membranes (AEMs) and proton exchange membranes (PEMs) are considered to have great potential as cost-effective, clean energy conversion devices. However, a fundamental atomistic understanding of the hydroxide and hydronium diffusion mechanisms in the AEM and PEM environment is an ongoing challenge. In this work, we aim to identify the fundamental atomistic steps governing hydroxide and hydronium transport phenomena. The motivation of this work lies in the fact that elucidating the key design differences between the hydroxide and hydronium diffusion mechanisms will play an important role in the discovery and determination of key design principles for the synthesis of new membrane materials with high ion conductivity for use in emerging fuel cell technologies. To this end, ab initio molecular dynamics simulations are presented to explore hydroxide and hydronium ion solvation complexes and diffusion mechanisms in the model AEM and PEM systems at low hydration in confined environments. We find that hydroxide diffusion in AEMs is mostly vehicular, while hydronium diffusion in model PEMs is structural. Furthermore, we find that the region between each pair of cations in AEMs creates a bottleneck for hydroxide diffusion, leading to a suppression of diffusivity, while the anions in PEMs become active participants in the hydronium diffusion, suggesting that the presence of the anions in model PEMs could potentially promote hydronium 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

Hydration of Li+ ion. An ab initio molecular dynamics simulation

2001 ◽  
Vol 114 (7) ◽  
pp. 3120-3126 ◽  
Author(s):  
A. P. Lyubartsev ◽  
K. Laasonen ◽  
A. Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Li Ion

Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

2019 ◽  
Vol 123 (8) ◽  
pp. 4638-4653 ◽  
Author(s):  
Tamar Zelovich ◽  
Zhuoran Long ◽  
Michael Hickner ◽  
Stephen J. Paddison ◽  
Chulsung Bae ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Anion Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Anion Exchange Membranes ◽  
Diffusion Mechanisms

Reductive reactions via excess Li in mixture electrolytes of Li ion batteries: an ab initio molecular dynamics study

2019 ◽  
Vol 21 (10) ◽  
pp. 5489-5498 ◽  
Author(s):  
Woon Ih Choi ◽  
Min Sik Park ◽  
Youngseon Shim ◽  
Dong Young Kim ◽  
Yoon-Sok Kang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Gas Molecules

Ab initio molecular dynamics with mixture electrolytes enables formation of gas molecules and the ingredients of a battery SEI.

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