| 학회 |
한국고분자학회 |
| 학술대회 |
2016년 봄 (04/06 ~ 04/08, 대전컨벤션센터) |
| 권호 |
41권 1호 |
| 발표분야 |
기후변화 대응 차세대 에너지 고분자 소재 |
| 제목 |
Multi-scale computational design of emerging materials for energy devices |
| 초록 |
Using density functional theory (DFT) calculations and statistical mechanical formalism we rationally design multi-component catalysts for oxygen reduction and evolution reactions (ORR/OER). It is shown that the multi-scale computation enables us to identify highly efficient and durable materials easily validated by experimental chracterization. For example encapsulating a metallic alloy nanoparticle with nirogen-doped carbon shells empowers active and stable ORR catalysis in acidic media. We also present that atomic-level structural manipuation of graphene-based materials can enhance OER activity comparable to precious metallic catalysts. Lastly it is mentioned that combined with data-mining program the multi-scale computational approach can open new ways to high-speed commercialization of emerging materials for various energy devices. |
| 저자 |
한병찬 |
| 소속 |
연세대 |
| 키워드 |
Multi-scale; Computation; Energy; Materials
|
| E-Mail |
|
