Prediction of boridenes as high-performance anodes for alkaline metal and alkaline Earth metal ion batteries

Abstract

We conduct a comprehensive density functional theory investigation using r2SCAN-rVV10 functional on the structural stability and electrochemical properties of Boridenes for their use as the anode materials in the rechargeable...

Improved ion adsorption capacities and diffusion dynamics in surface anchored MoS2⊥Mo4/3B2 and MoS2⊥Mo4/3B2O2 heterostructures as anodes for alkaline metal-ion batteries

“…Finally, we would like to mention that other surface terminations such as -OH and -F on boridenes were not considered in this work as these surface terminations tend to react with alkaline (earth) metal ions through various conversion reaction mechanisms, leading to the formation of bare Mo 3/4 B 2 monolayers, as concluded in our previous publication. 36 In contrast to Mo 4/3 B 2 (OH) 2 and Mo 4/3 B 2 F 2 , the Mo 4/3 B 2 O 2 monolayer was found to be relatively stable after the adsorption of Li, Na and K atoms. Therefore, we mainly focus on two different MoS 2 >boridene heterostructures including MoS 2 >Mo 4/3 B 2 and MoS 2 >Mo 4/3 B 2 O 2 in results and discussions presented below.…”

“…All results reported in the current paper were obtained through spin non-polarized firstprinciples calculations, because all relevant atomic structures were found to be non-magnetic, regardless of the adsorption of alkaline metal ions. 22,36 For visualizing atomic structures and also analyzing electron density or the electron localization function (ELF), the VESTA program was used. 50 The basic atomic structures of bare and surface terminated boridenes were theoretically investigated earlier in great detail.…”

“…50 The basic atomic structures of bare and surface terminated boridenes were theoretically investigated earlier in great detail. 36 The pristine MoS 0001). The vacuum layer employed in all supercell models to eliminate the fictitious interactions between the slab and its images was set to 30 Å.…”

“…34,35 Shortly after, the electrochemical energy storage properties of bare Mo 4/3 B 2 and O-functionalized Mo 4/3 B 2 O 2 monolayers for various alkaline metal (Li + , Na + and K + ) and alkaline earth metal (Mg 2+ and Ca 2+ ) ions were thoroughly investigated using the first-principles method in ref. 36. Theoretical capacities of bare Mo 4/3 B 2 were predicted to be 625 mA h g À1 (Li + ), 247 mA h g À1 (Na + ), 101 mA h g À1 (K + ), 667 mA h g À1 (Mg 2+ ) and 413 mA h g À1 (Ca 2+ ).…”

Interlayer electronic coupling regulates the performance of FeN MXenes and Fe2B2 MBenes as high-performance Li- and Al-ion batteries

“…Two-dimensional (2D) materials show a natural advantage to be anode materials. [10][11][12][13] Many 2D materials show excellent performance as anode materials, for example nonmetallic element-based materials, like carbon, [14][15][16] boron, [17][18][19][20] phosphorus, 21,22 and binary compounds formed by the main group elements. 23,24 The stabilities and electronic conductivities of these compounds are improved by the addition of special metal ions.…”