An artificial solid electrolyte interface (SEI) of a graphene composite lithium salt can inhibit the growth of dendrites by driving the lithium deposition behavior on the surface of the lithium metal anode. The first-principle method was used to calculate the graphene/lithium nitride SEI, including the structural form and stability of intrinsic (G-Li₃N), single-vacancy defect (SVG-Li₃N), and double-vacancy defect (DVG-Li₃N) graphene heterostructure. The adsorption and migration behavior of lithium ions on the heterostructure surface and the interface were also calculated. This study showed that the modification of double-vacancy defect graphene improved the stability of the heterostructure, and the adhesion work of the composite SEI is the highest. The modification of defective graphene increases the adsorption energy of lithium atoms on the surface and interface of the heterostructure: the strongest adsorption of Li atoms on the single-vacancy defect region of the heterostructure, the opposition migration pathway of Li atoms on the surface and interface of the DVG-Li₃N heterostructure, and the decrease diffusion energy of Li atoms on the surface and interface of the DVG-Li₃N heterostructure. A composite layered SEI of graphene and Li₃N was constructed to inhibit dendritic growth by adjusting the deposition behavior of lithium atoms.

石墨烯复合锂盐的人工固体电解质界面（SEI）可以通过驱动锂金属负极表面的锂沉积行为来抑制枝晶的生长。采用第一性原理计算石墨烯/氮化锂SEI，包括本征（G-Li ₃ N）、单空位缺陷（SVG-Li ₃ N）和双空位缺陷（ DVG-李₃N) 石墨烯异质结构。还计算了锂离子在异质结构表面和界面上的吸附和迁移行为。该研究表明，双空位缺陷石墨烯的改性提高了异质结构的稳定性，复合SEI的粘附功最高。缺陷石墨烯的改性增加了异质结构表面和界面上锂原子的吸附能：异质结构单空位缺陷区对锂原子的吸附最强，表面和界面上锂原子的反向迁移路径所述DVG锂的₃ ñ异质结构，并在表面上Li原子的降低扩散能量和接口DVG锂的₃N 异质结构。构建了石墨烯和 Li ₃ N的复合层状 SEI，以通过调节锂原子的沉积行为来抑制枝晶生长。