CMD-QE Laboratory

Computational Materials Design and Quantum Engineering

Ganes’s Research

  • Design and development of low-cost, high-energy and safe electrode materials (anode and cathode) for rechargeable Li/Na-ion Batteries.

Rechargeable 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 larger scale applications such as electric vehicle (EVs) and grid energy storage. Further efforts also have been intensively made to utilize the much more abundance Na as an alternative to Li. Thus, the need of LIBs and Na-ion batteries (NIBs) with higher energy density, longer life cycle, safer and lower price is of utmost importance.

Of several major components of L/NIBs (viz. anode, cathode, electrolyte, separator, binder and current collectors) both anode and cathode often become the performance-limiting factors. This is due to multiple deleterious physicochemical phenomena that both electrodes possibly suffer over repeated charging/discharging cycles and/or high-voltage operation (e.g. irreversible phase transformation, uncontrolled solid-electrolyte interface (SEI) formations, particle cracking, etc.). Those phenomena potentially lead to L/NIBs cell failure such as thermal runaway and rapid performance fading. Hence, rationale design of electrode 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 L/NIBs failure mainly caused by the degradation of electrodes,
  2. performance improvement of next-gen electrode compounds (e.g., Co-free layered oxides, Li-rich oxides, LiSICON, NaSICON, Silicon/Carbon-based anode, etc.).

This will be done in terms of understanding multiple physicochemical phenomena in L/NIBs electrode materials such as:

  • cationic and anionic redox mechanism,
  • interface phenomena of electrode-electrolyte interaction,
  • phase transformations in electrodes, 
  • ionic and electronic transport mechanisms.

The knowledge gained will be used as a guideline to design high-energy electrodes with more robust structure. Collaborative research with experiments will also be done whenever resources (viz., man and funding) are available.

Selected references:

  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. 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.
  4. 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.
  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 Naufal, E T Lasiman, A Z F Syafira, M F Anshor, D Setianto, A Ubaidillah, B Rendy, R W M Komalig, A Nuruddin, A 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.  
  7. Nenni, Adhitya G. Saputro, G. Shukri, N.N. Mobarak, F.D. Aprilyanti, A. Nuruddin, H.K. Dipojono. Tuning Na adsorption on the edge of graphitic nanopore by incorporating functionalized-ligand and single heteroatom dopant. New Journal of Chemistry, 47 (8), 2023, 3773-3782 .
  8. Ravanny W. Komalig, G. Shukri, M.K. Agusta, M. H. Mahyuddin, A. Sumboja, A.G. Saputro, R. Maezono, A. Nuruddin, H. K. Dipojono, Effect of oxygen vacancy electronic state on Ni migration in Li0.5(Ni0.8Mn0.1Co0.1)O2 cathode material. Physical Chemistry Chemical Physics, 25 (45) 2023, 31374-31381.

 

  • Physics and chemistry of semiconductor for energy-related applications.

By mainly utilizing first-principles density functional theory (DFT)-based electronic structure calculations, we study physical and chemical properties of defects and dopants in semiconductors such as oxides (ZnO, TiO2, CeO2, WO3, LiCoO2, LiNiO2, etc.) and kesterites (Cu2ZnSnS4) for energy-related applications (e.g., Li/Na-ion batteries and photovoltaics). Understanding the effect of dopants and native defects on technologically relevant properties such as ionic and electronic conductivities in these materials is crucial towards their utilizations. Our efforts focus on the determining electronic and ionic mobilities, band gaps, charge localization, and the energetics of defects and dopants formation inside the bulk and on the surface/interface area of those semiconductors.

Selected references:

  1. G. Shukri, W. A. Dino, M. K. Agusta, H. K. Dipojono. Enhanced molecular adsorption of ethylene on reduced anatase TiO2 (001): role of surface O-vacancy. RSC Advances. 6, 2016, 92241.
  2. Arramel, Angga D. Fauzi, X. Yin, C. S. Tang, Muhammad H. Mahyuddin, Muhammad F. Sahdan, Mimin Aminah, Djulia Onggo, G. Shukri, C. Diao, Hong Wang, Muhammad D. Birowosuto, Andrew T. S. Wee, A. Rusydi. Ligand size effects in two-dimensional hybrid copper halide perovskites crystal. Communications Materials. 2, 1, 2021, 1-12.
  3. Ni Luh Wulan S., G. Shukri, Adhitya G. Saputro, Nugraha, Mohammad R. Karim, Fahad Al-Mubaddel, Andri Hardiansyah, Y. Yamauchi, Yusuf V. Kaneti, Brian Yuliarto. Palm Sugar-Induced Formation of Hexagonal Tungsten Oxide with Nanorods-Assembled Three-Dimensional Hierarchical Frameworks for Nitrogen Dioxide Sensing. ACS Sustainable Chemistry & Engineering. 10, 46, 2022, 15035-15045.
  4. E.C. Prima, J. Manopo, E. Suhendi, A. Setiawan, G. Shukri, M.K. Agusta, B. Yuliarto. The Effect of CuZn + ZnCu defect complex on Cu2ZnSnS4 thin film solar cell: a density functional theory study. Materials Chemistry and Physics. 296, 2023, 127192.