Journal of Materials Chemistry A
03 Jan 2020
Ab initio prediction of two-dimensional Si3C enabling high specific capacity as an anode material for Li/Na/K-ion batteries
Yanning Wanga and Yinshi Li*a
a Key Laboratory of Thermo-Fluid Science and Engineering of Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, China
10.1039/C9TA11589G
Anode materials that possess similar electronic structures but larger lattice parameters in comparison with graphene usually show higher theoretical specific capacities for Li/Na/K-ion batteries. Herein, density functional theory (DFT) calculations are applied to evaluate the working performances of a two-dimensional Si3C monolayer with larger bond lengths than graphene.
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