Hanyang University · Materials Science
Professor Yong-Chae Chung's research lab specializes in computational materials science and nanomaterials design, focusing on the development of advanced functional materials for sustainable energy applications. The lab employs first-principles density functional theory (DFT) calculations to explore and optimize the electronic, structural, and catalytic properties of 2D materials, transition metal carbides (MXenes), and doped nanomaterials. Key research directions include designing high-performance electrocatalysts for water splitting, enhancing hydrogen storage capacity through electric field engineering, and improving the stability and performance of materials for lithium-sulfur batteries. The lab also investigates the effects of external stimuli such as electric fields and surface functionalization on material properties at the atomic level.
Figures are computed from collected data and may differ slightly.
In the present paper, the band gap characteristics of oxygen functionalized-monolayer scandium carbide (monolayer Sc2CO2) under a perpendicular external electric field (E-field) were studied using DFT calculations for the potential application of MXene in optoelectronic and optical nanodevices. In contrast to general pristine single-layer materials under an external E-field, monolayer Sc2CO2 undergoes an indirect to direct band gap transition under a positive E-field, and the band gap value chan
N-Doped graphene (NG) has been widely used as a cathode material for lithium-sulfur (Li-S) batteries due to its strong interaction with lithium polysulfide (LiPS) species. However, strong interaction between the NG substrate and the LiPS molecules induces undesirable molecular structure decomposition of LiPS. Due to the strong interaction between Li and NG, Li-trapping occurs during battery operation. Therefore, in this study, Li-trapped NG (LiNG) is introduced as a possible structure of NG, and
An equation developed by Le Claire is widely used to obtain a grain-boundary diffusion product, aD′, from the measured solute concentration gradients produced under conditions of constant surface concentration in grain-boundary diffusion experiments. However, a numerical assessment of the accuracy of Le Claire’s equation has revealed errors as large as 70% when applied outside of its range of validity to the shallow gradients (∼102 nm) that are provided by high-resolution analytical methods. To
In this article, the imposition of an external electric field is proposed as an effective means to improve the hydrogen storage properties of a promising medium. To demonstrate the feasibility of this concept, the geometric stability and hydrogen capacity of Li functionalized N-doped graphene were investigated in the presence of an electric field using density functional theory (DFT) calculations. For Li decorated pristine and graphitic structures, the binding energy of the Li atom on the surfac
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