Role of Interlayer Distance on Cationic Diffusion of Nickel-Based  Honeycomb Layered Tellurates

Kartik Sau; Tamio Ikeshoji; Godwill Mbiti Kanyolo; Titus Masese

doi:10.26434/chemrxiv.13522076.v1

Inorganic Chemistry

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Role of Interlayer Distance on Cationic Diffusion of Nickel-Based Honeycomb Layered Tellurates

06 January 2021, Version 1

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Abstract

Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a refined set of inter-atomic potential parameters of A₂Ni₂TeO₆ (where A = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the interatomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger interlayer distances. The simulations further demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K₂Ni₂TeO₆ and Na₂Ni₂TeO₆ relative to Li₂Ni₂TeO₆. Whence, our findings connect a wider bottleneck along the cationic diffusion channel within frameworks comprised of larger mobile cations to the improved cationic diffusion experimentally observed in honeycomb layered oxides.

Keywords

Honeycomb Layered Oxides

Energy Storage

High Voltage

Rechargeable Batteries

Ionic Mobility

Molecular Dynamics

Vashishta-Rahman Potential

Anisotropic Diffusion

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