A density functional theory-based study is carried out to examine the electrochemical performance of ZrS₂ and graphene monolayers and ZrS₂/graphene heterobilayer for anodic applications in rechargeable Li ion batteries (LIBs). The energetic and dynamic stabilities of the heterobilayer have been confirmed first. The low Li diffusion barrier (0.24 eV), low half-cell voltage (0.7 V) and high Li storage capacity (700 mAh/g) of ZrS₂ monolayer makes it a prospective 2D anode material for the LIBs. However, the large energy gap of ZrS₂ monolayer may reduce the reversibility, while large structural changes are on high Li load can lead to short cycle life. To handle these issues, the ZrS₂ monolayer is capped with graphene. The graphene thus provides mechanical strength and conducting channels to the electron flow. It is well known that graphene is unable to store Li for LIBs applications. However, by making its interface with ZrS₂ enables it to store Li ion reversibly. Furthermore, the graphene caping provides mechanical strength to the ZrS₂ monolayer to insure long cycle life and high recyclability. Thus, the hybrid of ZrS₂ and graphene makes a highly efficient 2D anode material for Li ion batteries.

进行了基于密度泛函理论的研究，以检查ZrS ₂和石墨烯单层以及ZrS ₂ /石墨烯异双分子层在可再充电锂离子电池（LIB）中作为阳极应用的电化学性能。首先确认了异质双层的能量和动态稳定性。ZrS ₂单层的低Li扩散势垒（0.24 eV），低半电池电压（0.7 V）和高Li储存容量（700 mAh / g）使其成为LIB的预期2D阳极材料。但是，ZrS ₂单层的大能隙可能会降低可逆性，而在高Li负载下发生较大的结构变化可能会导致循环寿命缩短。为了解决这些问题，ZrS ₂单层被石墨烯覆盖。因此，石墨烯为电子流提供了机械强度和传导通道。众所周知，石墨烯无法为LIB应用存储Li。然而，通过使其与ZrS _2的界面，它可以可逆地存储锂离子。此外，石墨烯封盖为ZrS ₂单层提供了机械强度，以确保较长的循环寿命和较高的可回收性。因此，ZrS ₂和石墨烯的混合物制成了用于锂离子电池的高效二维阳极材料。