A DFT study on the mechanical properties of Co$_9$S$_8$ during the lithiation/sodiation process
YANHUAI DING WENWU JIANG XIANQIONG TANG
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Cobalt sulphides, including CoS, CoS$_2$, Co$_3$S$_4$ and Co$_9$S$_8$, have been studied as potential anode materials for Li- and Na-ion batteries. However, the mechanical properties of the cobalt sulphides have not been intensively investigated.In this work, density functional theory (DFT) calculation was employed to study the mechanical properties of the cobalt sulphides mentioned above. Besides, the mechanical properties of final products of lithiation/sodiation of Co$_9$S$_8$ have been calculated, including the bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio. This work provides an insight into understanding the electrochemical performance of Co$_9$S$_8$ material as anode material for Li- andNa-storage during the cycling process.
YANHUAI DING1 WENWU JIANG1 2 XIANQIONG TANG1
Volume 46, 2023
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Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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