Lithium diffusion study in Li2MnO3 and Li1.17Ni0.17Mn0.67O2: a combined experimental and computational approach†,Physical Chemistry Chemical Physics

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Lithium diffusion study in Li2MnO3 and Li1.17Ni0.17Mn0.67O2: a combined experimental and computational approach†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-11-22 00:00:00 , DOI: 10.1039/c7cp06458f
Tanmay Sarkar _{1,

2,

3,

4,

5} , Kunkanadu R. Prakasha _{3,

4,

5,

5,

6} , Mridula Dixit Bharadwaj _{1,

2,

3} , Annigere S. Prakash _{3,

5,

6}

Affiliation

A theoretical and experimental diffusivity study of Li₂MnO₃ and Li_1.17Ni_0.17Mn_0.67O₂ has been carried out to investigate the effect of Mn, Ni and surrounding atoms on Li⁺ diffusion and to understand how the Li⁺ diffusion trajectory changes with different charge spheres. It is observed that due to the presence of Ni in Li_1.17Ni_0.17Mn_0.67O₂, the activation energy reduces in all the possible diffusion paths, which helps in faster Li⁺ diffusion. This study brings a new physical insight into Li⁺ diffusion based on elliptical and straight diffusion trajectories. In Li_1.17Ni_0.17Mn_0.67O₂, the Li⁺ diffusion mechanism in different paths based on 2b, 2c and 4h Wyckoff sites of Li has been discussed. Experimentally, the galvanostatic intermittent titration technique is adopted to identify the diffusion coefficient of Li⁺. The diffusion coefficient of both the compounds varies in different voltage ranges. For L₂MnO₃, diffusion varies from 10⁻¹¹ to 10⁻¹³ cm² s⁻¹, whereas for Li_1.17Ni_0.17Mn_0.67O₂, diffusion varies from 10⁻⁹ to 10⁻¹¹ cm² s⁻¹ in the voltage range of 3.7–4.7 V.

中文翻译：

Li ₂ MnO ₃和Li _1.17 Ni _0.17 Mn _0.67 O _2中锂的扩散研究：实验和计算方法的组合†

进行了Li ₂ MnO ₃和Li _1.17 Ni _0.17 Mn _0.67 O ₂的理论和实验扩散率研究，以研究Mn，Ni和周围原子对Li ⁺扩散的影响，并了解Li ⁺扩散的轨迹如何变化。不同的电荷范围。可以观察到，由于在Li _1.17 Ni _0.17 Mn _0.67 O _2中存在Ni ，所以活化能在所有可能的扩散路径中均降低，这有助于更快地实现Li ⁺扩散。这项研究为Li ⁺带来了新的物理见解基于椭圆和直线扩散轨迹的扩散。在Li _1.17 Ni _0.17 Mn _0.67 O _2中，讨论了基于Li的2b，2c和4h Wyckoff位点的不同路径中的Li ⁺扩散机理。实验上，采用恒电流间歇滴定技术确定Li ⁺的扩散系数。两种化合物的扩散系数在不同的电压范围内变化。对于L ₂ MnO ₃，扩散范围从10 ^-11到10 ^-13 cm ² s ^-1，而对于Li _1.17 Ni _0.17Mn _0.67 O ₂，在3.7–4.7 V的电压范围内，扩散范围从10 ^-9到10 ^-11 cm ² s ^-1。

更新日期：2017-11-22

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