Multidimensional B₄N materials as novel anode materials for lithium ion batteries

Abstract

On the basis of first-principles calculations and ab initio molecular dynamics simulations, multidimensional B4N are investigated as the anode materials for lithium ion batteries. Present results identify that the 2D...

Investigation of the anchoring and electrocatalytic properties of pristine and doped borophosphene for Na–S batteries

“…The resultant cohesive energies of N P -BP and C P -BP are 4.87 eV per atom and 4.86 eV per atom, respectively, which are higher than that of the black phosphorene (3.27 eV per atom) and P 2 C 3 (4.60 eV per atom). 3,49,50 Meanwhile, the thermal stability of N P -BP and C P -BP at a temperature of 350 K is also under our consideration. As shown in Fig.…”

“…P 2 C 3 (4.60 eV per atom). 3,49,50 Meanwhile, the thermal stability of N P -BP and C P -BP at a temperature of 350 K is also under our consideration. As shown in Fig.…”

Promising application of a SiC2/C3B heterostructure as a new platform for lithium-ion batteries

“…This could be attributed to the synergistic interaction of Li atoms adsorbed on both outside surfaces of the heterostructure, thereby moderating the interlayer expansion effect. During lithiation processes, the largest volume expansion of the SiC 2 /C 3 B heterostructure is 13.6%, which is comparable to that of B 4 N (12%) 49 and biphenylene (10%), 50 but is much less than that of MoS 2 /C 3 N (120%) 51 and MoS 2 /VS 2 (155%). 52 Meanwhile, as the number of loaded Li atoms increases, the average adsorption energy increases gradually, as illustrated in Fig.…”