AlJaber Ghada, AlShammari Basheer, AlOtaibi Bandar
Advanced Material Technology Institute, King Abdelaziz City for Science and Technology, Riyadh 11442, Saudi Arabia.
Ministry of Environment, Water and Agriculture, Riyadh 11195, Saudi Arabia.
Nanomaterials (Basel). 2025 Jun 26;15(13):992. doi: 10.3390/nano15130992.
Rechargeable Lithium-ion batteries (LIBs) have experienced swift advancement and widespread commercialization in electronic devices and electric vehicles, driven by their exceptional efficiency, energy capacity, and elevated power density. However, to promote sustainable energy development there is a dire need to further extend the search for developing and optimizing the existing anode active energy storage materials. This has steered research towards carbon-based anode materials, particularly graphene, to promote and develop sustainable and efficient LIB technology that can drive the next wave of industrial innovation. In this regard, density functional theory (DFT) computations are considered a powerful tool to elucidate chemical and physical properties at an atomistic scale and serve as a transformative framework, catalyzing the discovery of novel high-performance anode materials for LIBs. This review highlights the computational progress in graphene and graphene composites to design better graphene-based anode materials for LIBs.
可充电锂离子电池（LIBs）凭借其卓越的效率、能量容量和较高的功率密度，在电子设备和电动汽车领域取得了迅速发展并广泛商业化。然而，为了推动可持续能源发展，迫切需要进一步拓展对现有负极活性储能材料的研发和优化。这促使研究转向碳基负极材料，尤其是石墨烯，以促进和发展可持续且高效的LIB技术，从而推动下一波产业创新。在这方面，密度泛函理论（DFT）计算被认为是一种强大的工具，可在原子尺度上阐明化学和物理性质，并作为一个变革性框架，催化新型高性能LIB负极材料的发现。本综述重点介绍了石墨烯和石墨烯复合材料在设计用于LIBs的更好的石墨烯基负极材料方面的计算进展。
