IJCEA 2025 Vol.16(2): 102-105
doi: 10.18178/ijcea.2025.16.2.848
Atomic-level Study on the Insertion of Lithium Ions into ZIF-8/Graphene Composite
Muhammad Bima Yudha SY and Fajar Inggit Pambudi*
Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia
Email: muhammadbimayudhasy@mail.ugm.ac.id (M.B.Y.); fajar.inggit@ugm.ac.id (F.I.P.)
*Corresponding author
Manuscript received February 1, 2025; accepted March 15, 2025; published November 26, 2025
Abstract—The interaction between lithium ions and ZIF-8/graphene composite plays a critical role in developing high-performance anode materials for lithium-ion batteries. This study investigates the structural and electronic properties of ZIF-8/graphene and its interaction with lithium ions using Density Functional Theory (DFT) calculations. The results reveal that the composite structure is stabilized by Van der Waals interactions and hydrogen bonding, with calculated interaction energies highlighting weaker lithium-ion binding at the “near” position compared to the “back” position. This weaker interaction facilitates the release of lithium ions, making the “near” position more suitable for energy cycling. The findings underscore the potential of ZIF-8/graphene composites in energy storage applications, providing valuable insights into optimizing anode materials for enhanced lithium-ion storage and release. Further studies are recommended to evaluate the effects of environmental conditions on these interactions.
Keywords—DFT, graphene, metal-organic frameworks, lithium
[PDF]
Cite: Muhammad Bima Yudha SY and Fajar Inggit Pambudi, "Atomic-level Study on the Insertion of Lithium Ions into ZIF-8/Graphene Composite," International Journal of Chemical Engineering and Applications vol. 16, no. 2, pp. 102-105, 2025.
