Three-Dimensional Porous Diboron Dinitride as a High-Performance Anode Material for Sodium/Potassium-Ion Batteries: A First Principles Study
CHEMISTRYSELECT(2023)
摘要
2D boron nitride shows great promise in the photoelectric device, deep UV emitter and field effect transistor with good thermal stability, high mechanical robustness and chemical inertness; nonetheless, its inherently low electrical conductivity and small pore size have severely hindered the electrochemical kinetics and lead to a poor rate capability. Herein, we design a novel porous 3D-B2N2 structure by assembling the orthorhombic B2N2 monolayer into t-C24 lattice and assesse its feasibility as the anode material of sodium(SIBs)/potassium(PIBs) ion batteries. The ab initio molecular dynamics (AIMD) simulation, Born-Huang criteria, phonon spectrum and cohesive energy calculations confirms that the resulting 3D-B2N2 possesses excellent mechanical, thermal and dynamical stability. Different from the pristine h-B2N2, an improved electrical conductivity is observed for 3D-B2N2 with a small band gap of 0.66 eV. Moreover, the low mass density, unique porous structure and strong adsorption energy make the 3D-B2N2 an outstanding electrode material for SIBs/PIBs with high storage capacities of 599.90 (479.92) mA h/g, low averaged open circuit voltages of 0.13 (0.27) V, low diffusion barriers of 0.04 (0.008) eV, and small volume expansions of 0.96 % (2.63 %). All the encouraging findings reveal that the 3D-B2N2 anode deserves further experimental investigation for SIBs/PIBs. Motivated by the great success of 3D carbon materials and MXenes, design a novel porous 3D-B2N2 structure was designed by assembling the orthorhombic B2N2 monolayer into t-C24 lattice. Its potential use as an anode material of sodium(SIBs)/potassium(PIBs) ion batteries was assessed using first principles calculations. The resulting 3D-B2N2 has excellent mechanical, dynamical and thermal stability with improved electrical conductivity. In addition, due to the low mass density, unique porous structure and strong adsorption energy, the 3D-B2N2 anode achieves high storage capacities of 599.90 (479.92) mA h/g, low averaged open circuit voltages of 0.13 (0.27) V, low diffusion barriers of 0.04 (0.008) eV, and small volume expansions of 0.96 % (2.63 %) for SIBs/PIBs.image
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关键词
anode materials, boron nitride, 3D porous structure, first principles computations, sodium/potassium ion batteries
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