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) are essential to modern society, powering devices like laptops and phones. Building on their success in portable electronics, researchers and industries are expanding their use to electric vehicles (EVs) and grid energy storage. Efforts are also focused on using more abundant sodium (Na) as an alternative to lithium (Li). To meet growing demands, developing LIBs and Na-ion batteries (NIBs) with higher energy density, longer life, improved safety, and lower costs is critical.

Among the key components of L/NIBs (anode, cathode, electrolyte, separator, binder, and current collectors), the anode and cathode often limit performance. Repeated charge/discharge cycles and high-voltage operations can cause failures like irreversible phase transformations, uncontrolled solid-electrolyte interface (SEI) formation, and particle cracking. These issues may lead to thermal runaway and rapid performance degradation, emphasizing the need for robust electrode materials.

Using advanced computational methods like Density Functional Theory, Molecular Dynamics simulations, and thermodynamic modeling, our research aims to:

1. Uncover atomic-level causes of L/NIB failures, particularly in electrode degradation.
2. Improve the performance of next-generation electrode materials, such as Co-free layered oxides, Li-rich oxides, LiSICON, NaSICON, and silicon/carbon-based anodes.

We focus on key phenomena in electrode materials, including:

• Cationic and anionic redox mechanisms
• Electrode-electrolyte interface interactions
• Phase transformations
• Ionic and electronic transport

This knowledge will guide the design of high-energy, durable electrodes. Collaboration with experimental research will complement these efforts as resources allow.

Selected references:

1. Okuno, Y., Ushirogata, K., Sodeyama, K., G. Shukri, Tateyama, Y. Structures, Electronic States, and Reactions at Interfaces between LiNi₅Mn_1.5O₄ 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. 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 .
6. 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 Li_0.5(Ni_0.8Mn_0.1Co_0.1)O₂ cathode material. Physical Chemistry Chemical Physics, 25 (45) 2023, 31374-31381.
7. Kai Ling Chai, Mohd. Sukor. Su’ait, G. Shukri, Lee Tian Khoon, Dynamics interaction in highly stretchable EGMEA-g-ENR-LiTFSI systems: insights from molecular interactions via real-time raman and DFT analysis. Electrochimica Acta 2025 146114.

 

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

By using first-principles density functional theory (DFT)-based electronic structure calculations, we investigate the physical and chemical properties of defects and dopants in semiconductors, focusing on materials such as oxides (e.g., ZnO, TiO₂, CeO₂, WO₃, LiCoO₂, LiNiO₂) and kesterites (e.g., Cu₂ZnSnS₄) for energy-related applications like rechargeable batteries and photovoltaics. Our research aims to understand how dopants and native defects influence key properties that impact the performance and functionality of these materials.

We specifically examine the role of defects and dopants in determining:

• Ionic and electronic conductivity, crucial for charge transport in energy devices.
• Band gap engineering, which affects optical absorption and electronic properties.
• Charge localization, influencing carrier dynamics and defect stability.
• Defect and dopant formation energetics, providing insights into material stability and reactivity.

Our analysis spans both the bulk material and surface/interface regions, as these areas critically affect device efficiency and stability. By uncovering the relationships between defects, dopants, and material properties, we aim to guide the development of semiconductors with optimized performance for energy storage and conversion technologies.

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. 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.
3. E.C. Prima, J. Manopo, E. Suhendi, A. Setiawan, G. Shukri, M.K. Agusta, B. Yuliarto. The Effect of Cu_Zn + Zn_Cu defect complex on Cu₂ZnSnS₄ thin film solar cell: a density functional theory study. Materials Chemistry and Physics. 296, 2023, 127192. 
4. Hasna Afifah, M.H. Mahyuddin, A.G. Saputro, G. Shukri, M.K. Agusta, R. Maezono, H.K. Dipojono, O₂-assisted methane oxidation to methanol over single atom-decorated anatase TiO₂: mechanistic insights from first-principles. New Journal of Chemistry, 49 (6), 2025, 2382-2392.
5. N. Abdillah, Nur R. A. Karyana, M. K. Agusta, F. Rusydi, G. Shukri, On the thermodynamic of Cu-Zn disorder formation and electronic structure changes of alkaline-earth M-doped Cu₂ZnSnS₄ (M=Be, Mg, Ca). Materials Chemistry and Physics, 332, 2025, 130262.