Theoretical probing the anchoring properties of BNP2 monolayer for lithium-sulfur batteries

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

“…Likewise, the minimal charge transfer is corroborated by weaker adsorption energies. Such similar behavior has also been observed in other materials like BNP 2 , 52 V 2 NS 2 , 53 and V 2 CS 2 . 54…”

“…The larger adsorption distances of S 8 are 3.39 Å with pristine BP, 3.36 Å with N P -BP, and 3.43 Å with C P -BP, respectively. Similar adsorption configurations are observed on the other anchoring materials, such as BNP 2 , 52 V 2 NS 2 , 53 and V 2 CS 2 . 54 The adsorption energies of S 8 on the corresponding substrates of pristine BP, N P -BP, and C P -BP are 0.64 eV, 0.67 eV, and 0.62 eV, respectively.…”

Theoretical prediction of 2D biphenylene as a potential anchoring material for lithium–sulfur batteries

“…With the deepening of lithiation, the interaction between LiPSs and BIP gradually increases and the adsorption height gradually decreases, which is similar to the reported studies. 32,41…”

“…The adsorption performance of the materials is evaluated by employing the following formula to calculate the adsorption energies of the adsorption systems. 32 E ads = E LiPSs + E anchoring − E adsorb system where E LiPSs , E anchoring and E adsorb system are the total energies of the isolated LiPSs, intrinsic/doped BIP and the adsorption system, respectively. The strength of the interaction between them is directly proportional to the adsorption energy, as dictated by the formula.…”

“…With the deepening of lithiation, the interaction between LiPSs and BIP gradually increases and the adsorption height gradually decreases, which is similar to the reported studies. 32,41 The electrolyte used in Li-S batteries mainly contains DOL and DME. Nonetheless, the long-chain Li 2 S n (n = 4, 6, and 8) are easily soluble in the electrolyte, which can lead to the shuttle effect and a rapid capacity decline.…”