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Published on: October 10, 2016
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Electronic Structure and Lithium Diffusion in LiAl2(OH)6Cl Studied by First Principle Calculations.
Yueping Zhang1, Xiyue Cheng1, Chen Wu1
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM) Chinese Academy of Sciences (CAS), Fuzhou 350002, China.
Molecules (Basel, Switzerland)
|July 26, 2019
Summary
Lithium dynamics in LiAl2(OH)6Cl drive delithiation above 450 K. The stable [Al2(OH)6] framework suggests potential use of delithiated materials as high-temperature superionic conductors.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid-State Chemistry
Background:
- Layered double hydroxides (LDHs) are versatile materials with diverse applications.
- Delithiation, a key process for material modification, is rare in LDHs.
- LiAl2(OH)6Cl is unique as the only known LDH to undergo delithiation.
Purpose of the Study:
- Investigate the atomic and electronic structure of LiAl2(OH)6Cl.
- Explore the mechanism of thermally induced delithiation.
- Assess the potential of delithiated materials for applications.
Main Methods:
- First-principles calculations using Density Functional Theory (DFT).
- Ab initio molecular dynamics (AIMD) simulations to model delithiation.
- Analysis of Li+ dynamics and structural stability.
Main Results:
- Delithiation initiated by significant Li+ dynamics above 450 K.
- The [Al2(OH)6] host layers exhibit remarkable stability up to 1100 K.
- A high Li+ diffusion coefficient (D ≈ 3.13 × 10^-5 cm²/s) was calculated at 500 K.
Conclusions:
- The stability of the [Al2(OH)6] framework and high Li+ mobility are key findings.
- Partially delithiated Li1-xAl2(OH)6Cl1-x shows promise as a high-temperature superionic conductor.
- This study opens avenues for designing advanced energy materials.
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