In the search for an energy storage medium with higher electronic conductivity, rate performance and moderate volume expansion, van der Waals heterostructures are a promising alternative. Herein, the potential of graphene (Gr) and Zirconium dichalcogenide (ZrX₂, X = S, Se) van der Waals heterostructures for applications as battery electrodes is explored using density functional theory (DFT) calculations. Through intercalating alkali ions (Li and K) between the Gr and ZrX₂, we obtain low energy activation barriers, indicating that Gr-ZrX₂ van der Waals heterostructures can be candidates for high rate performance electrode application.

DFT calculations also indicate that the Gr-ZrX₂ heterostructure formation is energetically favoured with better volume expansion as compared to bilayer Gr and ZrX₂. The calculated open circuit voltage (OCV) for K intercalation was 0.66 V (Gr-ZrSe₂) and 0.77 V (Gr-ZrS₂), hence suitable for anodic application in Potassium-ion batteries (KIB). The calculated OCV for Li interaction was 2.83 V (Gr-ZrSe₂) and 2.95 V (Gr-ZrS₂) hence suitable for cathodic applications.

在寻找具有更高电导率，速率性能和适度体积膨胀的储能介质时，范德华异质结构是一个有前途的替代方案。在此，使用密度泛函理论（DFT）计算来探索石墨烯（Gr）和二卤化锆（ZrX ₂，X = S，Se）范德华异质结构作为电池电极的潜力。通过在Gr和ZrX ₂之间插入碱金属离子（Li和K），我们获得了低能活化势垒，表明Gr-ZrX ₂范德华异质结构可以成为高性能电极应用的候选材料。

DFT计算还表明，与双层Gr和ZrX ₂相比，Gr-ZrX ₂异质结构的形成在能量上更受青睐，并具有更好的体积膨胀性。计算出的用于K嵌入的开路电压（OCV）为0.66 V（Gr-ZrSe ₂）和0.77 V（Gr-ZrS ₂），因此适用于钾离子电池（KIB）的阳极应用。Li相互作用的计算OCV为2.83 V（Gr-ZrSe ₂）和2.95 V（Gr-ZrS ₂），因此适用于阴极应用。