세미나 김민철 교수 [숙명여대, 화학과] - In Silico Materials Design for Green Energy Conversion
- 작성일
첨부파일
일시: 2025년 9월 18일 (목) 오후 5시
장소: 과학관 B131호
초록:
Nowadays, the global environmental crisis including fossil fuel depletion and globalwarming has become a severe problem. To overcome these issues, renewable and greenenergy sources are of great interest, and hydrogen energy is one of the most promisingmethods to achieve green energy. The hydrogen industry consists of various importantprocesses related to hydrogen, including fuel cells, hydrogen production, and conversion. These processes involve chemical reactions from one chemical substance to anotherchemical substance, and these reactions can be accelerated with catalysts. Therefore, designing novel catalysts is essential to realize a true renewable and green energy process.
In silico materials design is a powerful and practical tool for designing novel materialsusing quantum chemical simulations such as the density functional theory (DFT), which cansignificantly reduce the cost than trial-and-error bases experimental approaches and enablesrational design of energy materials. In this presentation, I introduce how to utilize quantumchemical simulations techniques to provide novel design strategies for hydrogen productioncatalysts and ammonia-mediated hydrogen conversion catalysts.