Dynamic instability of lithiated phosphorene

Abstract

Introduction of C improves transition capacity between intercalation and conversion reactions for multilayer phosphorene.

Graphyne-based 3D porous structure and its sandwich-type graphene structure for alkali metal ion battery anode materials

“…25 Jia et al studied the structural and electronic properties of lithium intercalated phosphorene and graphene/ phosphorene/graphene (G/P/G) sandwiches by first-principles calculations and learned that the sandwiches exhibited higher transition capacities than freestanding phosphorene. 26 Su et al studied a trilayer graphene/antimonene/graphene (G/Sb/G) heterostructure as a potential anode material for NIBs based on DFT calculations, and the calculations showed that the G/Sb/G heterostructure was thermally stable at elevated temperatures up to 500 K. The G/Sb/G heterostructure could provide a strong binding capacity and a low migration barrier for sodium, ensuring a high specific capacity and good rate capability. 27 Thus inspired by graphyne and 3D porous h-BC 2 N, 28 a new porous 3D structure 3D-PGY is designed, and on this basis to propose a sandwich-type trilayer structure graphene/PGY/graphene (G/PGY/G) using the 3D-PGY as the middle layer and two layers of graphene as the outer layer.…”