| 학회 | 한국공업화학회 |
| 학술대회 | 2017년 봄 (05/10 ~ 05/12, 광주 김대중컨벤센센터(Kimdaejung Convention Center)) |
| 권호 | 21권 1호 |
| 발표분야 | KRICT 미래 소재 및 공정 |
| 제목 | DFT-assisted catalyst design for efficient chemical process |
| 초록 | Density functional theory (DFT) is a useful and efficient tool for understanding a surface reaction so that one can rationally design a specific catalyst or catalyst-process. In this talk, the course of designing efficient catalyst and catalyst-process based on atomic scale understanding of surface reaction in 2 different cases, selective hydrogenation of acetylene and deoxygenation of triglyceride, will be introduced. |
| 저자 | 김석기 |
| 소속 | 한국화학(연) |
| 키워드 | Catalyst; DFT |
