Projects : Energy


Discovery of organic cathode material for high performance organic Li-ion battery


 Inorganic cathode materials that are currently commercialized have environmental problems such as large amount of carbon emissions generated during the process and the use of expensive metals such as Co and Ni. Due to these problems, interest in organic-based batteries is increasing. However, in order to use organic-based cathode materials, low power, low energy density problems must be solved. Unlike inorganic materials, organic-based cathode materials have numerous possible combinations, so it is difficult to develop them through experiments. Therefore, we want to search for organic cathode materials with optimal performance through screening based on first-principle calculation and machine learning.

Identification of the mechanism of formation of Ni-rich NCM cathode material from Li raw materials

 The sintering process of Ni-rich NCM cathode takes a long time. To identify the mechanism process of formation of Ni-rich NCM cathode by using the first principle calculation at the atomic level. Then, to derive reducing process time or improving quality based on the identified mechanism process.

Fuel cell

Development and Characterization of oxygen transport membrane (OTM) materials

Collaborating with Chonnam National University

 Design new OTM(oxygen transport membrane) materials with high ionic and electronic conductivity. Understand the activation energy of oxygen ion diffusion inside OTM and the mechanism of redox reaction on OTM surface using first-principles calculation.


Completed projects


Dopants Effect on the Stability of Ni-rich Li Cathodes

Collaborating with RIST (Research Institute of Industrial Science and Technology)

 Ni-rich cathodes have been considered as promising cathode due to their high electrochemical capacities and low costs. However, the undesirable capacity fading hinders their development. We used first-principles calculations to understand physical origin of structural instability under low Li content and find dopants that can enhance stability.

Solar cell

Design and synthesis of novel Pb-free light-absorbers

Collaborating with SungKyunKwan University and InHa University

 Designing and tuning the crystal structure of the energy bands using first-principles calculation. Non- perovskite structure of the series Pb-free synthetic photoactive material New photoactive material development from photoelectric conversion efficiency and degradation characteristic

Fuel cell

Development and Characterization of SOFC Component Materials

Collaborating with Chonnam National University

 The unit cell configuration of equilibrium physical factors and chemical properties and optimizing the stack components through an electrochemical analysis of water in the drive condition.


Synthesis of grain boundary-free metal ultrathin films and basic researches based on the metal films

Collaborating with Laboratories of MSE in POSTECH
  Animations:  Au(111)  Au(100)

 Investigating the mechanism of anisotropic growth and grain boundary coarsening, and synthesize grain boundary-free metal ultra thin films on large area. Investigating on the epitaxy growth mechanisms of two-dimensional materials, highly selective catalytic CO2 conversion reaction, and understanding on the lithium metal dendrite formation.

Developing new photocatalyst for efficient CO2 to fuel conversion

Collaborating with University of North Carolina, Chapel Hill

 Identifying the mechanism of CO2 to fuel conversion at various catalyst surfaces. Clarifying the role of different co-catalysts for CO2 conversion at different catalystic sites. Design new catalysts that can efficiently convert CO2 into different hydrocarbonic fuel speciesa

Metal-insulator transition

Discovery of wavelength hyper-selective on-demand zero-energy cooling materials

Collaborating with Korea University and Chung-ang University

 Designing zero-energy cooling materials which reflect radiant energy at high temperatures and absorb radiant energy at low temperatures by adjusting optical properties, but have color or transparency. Designing these material  using high-throughput screening calculation and data mining algorithm.

The variation of electronic properties of VO2 thin film under various growth conditions

Collaborating with Oak Ridge National Laboratory

 Understanding electronic strucutrue of various VO2 phases. Finding physical origin of metal-insulator transtion (MIT) in VO2 phases. Elucidating the change in electronic and optical properties of VO2 under different strain conditions