Computer Simulation Based on
Quantum Mechanics & Classical Mechanics
Energy Materials
■ Among the environment-friendly and renewable energy technologies, solid oxide and proton exchange membrane fuel cells are promising candidates for future energy sources to produce electricity.
■ SOFC and PEMFC have a lot of advantages, such as high power efficiency, a wide range of applications, reduction of warming gases, and so on. However, it is necessary for SOFC to improve both the activity and the stability of electrode and electrolyte materials at intermediate temperatures.
■ From computational approaches, we will design and develop new electrode and electrolyte materials for SOFCs and PEMFCs for our green energy sources in our future.
■ In addition to fuel cells, we also have interests in Li-ion batteries, S-ion batteries, functionalized materials for ionic conductor, hydrogen or CO2 storage, and utilization.
Ref: Energy Environ. Sci. 14 (2021) 873-882. Energy Environ. Sci. 13 (2020) 3404-3411.
Joule 2 (2018) 1476-1499. Nano Lett. 20 (2020) 8353-8359. Nat. Commun. 10 (2019) 697.
Image credit: UL Research Institutes (Li- ion Cell), https://energyindustryreview.com/ (Fuel Cell)
Low Energy & Emission Vehicle Development
■ The research purpose of this topic is the development of exhaust gas purification system for the Super Ultra Low Energy & Emission Vehicle (SULEEV).
■ Due to the modification of engine driving conditions to achieve high fuel efficiency and low emission, the performance of existing purification system is declined. Thus, catalysts and adsorbents will be upgraded to exhibit higher performance at low temperature near 150°C.
■ In addition, the modeling technic for innovative engine-purification system will be developed and applied to bring out optimum engine condition and purification performance.
■ Finally, developed technologies will be commercialized by the technical transfer or establishing a venture for realizing SULEEV.
Ref: ACS Appl. Nano Mater. 3 (2020) 486-495. ACS Appl. Nano Mater. 2 (2019) 6473-6481.
Korean J. Chem. Eng. 36 (2019) 1258-1266. ACS Appl. Mater. Interfaces 9 (2017) 15449-15458.
Catalyst Design
■ Catalysis is the increase or decrease in the rate of a chemical reaction due to the participation of an additional substance called a catalyst, which is not consumed in the catalyzed reaction and can continue to act repeatedly.
■ In general, the reactions occur faster with a catalyst because they require less activation energy or vise versa. In catalyzed mechanisms, the catalyst usually reacts to form a temporary intermediate which then regenerates the original catalyst in a cyclic process.
■ Catalysts may be classified as either homogeneous or heterogeneous. A homogeneous catalyst is one whose molecules are dispersed in the same phase (usually gaseous or liquid) as the reactant molecules. A heterogeneous catalyst is one whose molecules are not in the same phase as the reactants, which are typically gases or liquids that are adsorbed onto the surface of the solid catalyst.
■ Our group focused on the investigation of the reaction mechanism, the origin of catalytic activity, and active sites for chemical reactions. From that knowledge, we design new catalytic materials in various applications.
Ref: ACS Catal. 11 (2021) 15089-15097. Angew. Chem. Int. Ed. 60 (2021) 15912-15919.
J. Am. Chem. Soc. 141 (2019) 6254-6262. Catal. Sci. Technol. 7 (2017) 3728-3735.
https://en.wikipedia.org/wiki/Catalysis
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Funding Resources
