| 학회 | 한국화학공학회 |
| 학술대회 | 2020년 가을 (10/14 ~ 10/16, e-컨퍼런스) |
| 권호 | 26권 1호, p.540 |
| 발표분야 | 열역학분자모사 |
| 제목 | Theoretical Studies for Explaining Dynamic Metal-Polymer Interaction for the Design of Chemoselective and Long-lived Hydrogenation Catalysts |
| 초록 | Recently, the unique catalytic properties of metal particles supported on a thermochemically stable but "soft" polymer showing substantial mobility under the reaction conditions were demonstrated. Here, we tried to deeply understand the system using molecular dynamics (MD) and density funtional theory (DFT). First, dynamic interaction between metal and polymer was investigated based on MD. Force field parameters were tuned to reproduce glass transition temperature (Tg) of polymers and binding energy between metal and polymer. Then, it was figured out the monolayer of polymer covered the entire surface of Pd particles near Tg (~353K). Finally, catalytic selectivities were studied based on DFT. The materials showed high selectivity for acetylene partial hydrogenation versus ethylene, industrially important for the downstream processing of ethylene produced by steam cracking. Thermodynamics from DFT well explained this results. |
| 저자 | 신승재1, 최민기2, 김형준3, 이송현2 |
| 소속 | 1KAIST, 2KAIST 화학공학과, 3KAIST 화학과 |
| 키워드 | 열역학; 분자모델링 및 전산모사 |
| 원문파일 | 초록 보기 |
