• Design and Development of Low-cost, High-Energy and Safe Cathode Materials for Next-Gen Li-ion Batteries.

Li-ion batteries (LIBs) have become an integral part of the modern society. It powers various modern electronic devices such as our laptop computers, mobile phones, etc. Inspired by its successful implementation and commercialization for portable electronic devices, academia and industries are now intensively trying to widen LIBs usage into electric vehicle (EV) and grid storage applications. Thus, the need of LIBs with higher energy density, longer life cycle, safer and lower price is of utmost importance.

Out of three key components of LIBs (i.e. anode, cathode, electrolyte), cathode often becomes the performance-limiting factor. This is due to multiple degradations that cathode possibly suffers over repeated charging/discharging cycles (e.g. irreversible phase transformation, uncontrolled cathode-electrolyte interface (cSEI) formations, particle cracking, etc.). Those phenomena potentially lead to LIBs cell failure such as thermal runaway and rapid performance fading. Hence, rationale design of cathode materials that can withstand the aforementioned failures is important.

By means of state-of-the-art first-principles Density Functional Theory calculations, Molecular Dynamics simulation, and first-principles-based thermodynamics and statistical mechanics analysis our research objectives are two folds:

1) understanding the atomic-level origins of LIBs failure mainly caused by the degradation of cathode and,

2) performance improvement of potential high-energy cathode compounds (e.g. Co-free layered oxides, Li-rich oxides, etc.).

This will be done in terms of understanding multiple physicochemical phenomena such as: oxygen evolution mechanism, electrolyte-cathode interaction, phase transformation and ionic and electronic transport mechanisms in LIBs cathode materials. The knowledge gained will be used as a guideline to design high-energy cathode with more robust structure. Collaborative research with experiments will also be done whenever resources (i.e. man and funding) are available.



  1. Okuno, Y., Ushirogata, K., Sodeyama, K., G. Shukri, Tateyama, Y. Structures, Electronic States, and Reactions at Interfaces between LiNi5Mn1.5O4 Cathode and Ethylene Carbonate Electrolyte: A First-Principles Study. The Journal of Physical Chemistry C, 123, 2019, 2267-2277.
  2. G. Shukri, Bernardus R., Adhitya G. Saputro, P.S. Tarabunga, F.V. Panjaitan, M. K. Agusta, N. N. Mobarak, Hermawan K. Dipojono, Ethylene Carbonate Adsorption and Decomposition on Pristine and Defective ZnO (10-10) Surface: A First-Principles Study, The Journal of Physical Chemistry C, 126, 2022, 2151–2160. 
  3. Ravanny W. M. Koemalig, G. Shukri, M. K. Agusta, A. G. Saputro, A. Sumboja, A. Nuruddin, H. K. Dipojono, Enhanced Lithium Diffusivity in Reduced Cerium Oxides: A First-Principles Study, The Journal of Physical Chemistry C, 126, 2022, 3328-3338.
  4. G. Shukri, Adhitya G. Saputro, P. S. Tarabunga, F. V. Panjaitan, M. K. Agusta, H. K. Dipojono. Anistropic Li diffusion in pristine and defective ZnO bulk and (1010) surface, Solid State Ionics, 385, 2022, 116025.
  5. ET Lasiman, FD Naufal, MF Anshor, AZF Syafira, D Setianto, A Ubaidillah, B Rendy, RWM Komalig, A Nuruddin, AG Saputro, G. Shukri, DFT study of lithium diffusion in pristine La2O3, Journal of Physics: Conference Series, 2243, 2022, 012108.
  6. F D NaufalE T LasimanA Z F SyafiraM F AnshorD SetiantoA UbaidillahB RendyR W M KomaligA NuruddinA G Saputro, and G. Shukri, DFT study on gas-phase decomposition of ethylene carbonate in the presence of LiPF6, LiBF4, PF6-, and BF4, Journal of Physics: Conference Series, 2243, 2022, 012109.