2-dimensional biphenylene monolayer as anode in Li ion secondary battery with high storage capacity: Acumen from density functional theory

Reversible Hydrogen Storage in a Superalkali NLi4-Decorated Biphenylene Monolayer: Insights from a First-Principles Study

“…Furthermore, when compared to other 2D materials, for In NLi 4 @BPN, one lower Li atom is situated above the octagon ring, which is also the most favorable binding site for Li atom decoration over the BPN monolayer, as reported in the previous studies. 61 The distance of this bottom Li atom is 1.75 Å from the plane of the BPN monolayer. Following the decoration, there is a noticeable change in the tetrahedral geometry of the NLi 4 cluster.…”

Exploring pristine and transition metal doped SiP2 monolayer as a promising anode material for metal (Li, Na, Mg) ion battery

“…Another important feature of an electrode is its specific capacity which is calculated using the following equation 55 where F is the Faraday constant (26 801 mA h mole −1 ), M SiP 2 and M m are the molecular weights of the SiP 2 monolayer and the metal atom, n is the number of Li atoms and the symbol x is the valency of metal atoms. The SiP 2 monolayer can accommodate up to 6 Li, Na, and Mg atoms with predicted specific capacities of 209, 188, and 373 mA h g −1 , respectively.…”

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

“…diffusion barrier, storage and capacity for the properties and potential application of BIP as an active negative anode in LIBs. 17 Their results demonstrate the good performance of BIP as an anode for LIBs. The anchoring performances of defected BIP in Li-S batteries were investigated by Al Jayyousi et al 18 It was shown that the defects in BIP can improve the adsorption energy of LiPSs on the BIP and inhibit the shuttle effect.…”