Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries

Abstract

With the increasing demand for sustainable and clean energies, seeking high-capacity density electrode materials applied in the rechargeable metal-ion batteries is urgent. In this work, using first-principles calculations, we evaluate...

Towards a new packing pattern of Li adsorption in two-dimensional pentagonal BCN

“…Following constraint structural relaxation, the on-top site at position 6 is the most favorable one, situating exactly on top of the N2 atom of the bottom layer. This is, at first approximation, consistent with the earlier report by Chen et al 16 The next most stable position is at the bridge site (position 10), where the Li atom is midway in the bond connecting the N2 and B2 atoms. The bonding characteristics of penta-BCN provide an explanation for this finding.…”

“…Importantly, a single layer of Li atoms on each site as reported herein (see Fig. 6, right) is more favorable than the double layer on both sites as proposed by Chen et al 16 (see Fig. 6, left).…”

“…By comprehensively considering the optimized penta-BCN structure, the maximum Li concentration is Li 2 BNC with a specific Li capacity of 1455 mA h g À1 . This is, however, lower than that predicted by Chen et al 16 We also explore the possible diffusion paths with a relatively low surface diffusion barrier of 0.26 eV. The stable, low open-circuit voltage (OCV) of 0.58 V is also deduced.…”

“…This is at the forefront of the predicted theoretical capacity to date for 2D materials. The proposed Li packing 16 is an interesting question, because it is the same pattern as penta-BN 2 in which penta-BN 2 has an isotropic structure (i.e., a = b). Unlike penta-BN 2 , where the top and bottom layers consist only of N atoms, the top and bottom layers consist of different groups of B and N atoms, yielding different electrostatic potentials.…”

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

“…In addition, we notice that the limit of the adsorption distance of Li in other reported works is larger than in our work and the reported value of these works reaches 6 Å. [55][56][57] What's more, all Li atoms are adsorbed on the SiC 2 / C 3 B separately rather than gathering together after AIMD simulations, thereby avoiding the appearance of dendrite growth and boosting the reversibility and safety of LIBs.…”