Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD

A BC2N/blue phosphorene heterostructure as an anode material for high-performance sodium-ion batteries: first principles insights

“…The criteria to obtain the final charge product are the same as in our previously published work. 36 The corresponding average binding energy is computed according to the following expression 102 …”

A first principles study of corundum V2O3 material as a promising anode for Li/Mg/Al-ion batteries

“…The average formation energy of each concentration of ions in V 2 O 3 can be described by the following equation: 30–32 where E (V 2 O 3 ) and E (M x V 2 O 3 ) are the total energies of V 2 O 3 before and after the insertion of an amount x of Li/Mg/Al atoms, respectively. E (M) denotes the total energy of the bulk Li, Mg, and Al atoms.…”

“…where M = (Li + , Mg 2+ , and Al 3+ ), n = (1, 2, or 3 for Li + , Mg 2+ , and Al 3+ respectively), and x is the concentration of the inserted metal ions. The average formation energy of each concentration of ions in V 2 O 3 can be described by the following equation: [30][31][32]…”

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

“…17,18 To solve the above problems and achieve satisfactory results, constructing van der Waals (vdW) heterostructures using different 2D materials has proven to be an effective strategy. For instance, BP-based, 19,20 graphene-based, 21,22 and MXene-based heterostructures 23,24 have been designed to eliminate the volume expansion and promote the rate performance. On the other hand, stacking various 2D materials into vdW heterostructures could optimize the properties by integrating the advantages of two individual monolayers.…”