| 학회 | 한국화학공학회 |
| 학술대회 | 2017년 봄 (04/26 ~ 04/28, ICC 제주) |
| 권호 | 23권 1호, p.1076 |
| 발표분야 | 촉매 및 반응공학 |
| 제목 | Mechanistic Study of Catalytic Dehydrogenation of Decalin to Tetralin to Naphthalene on Pd(111) and Pt(111) |
| 초록 | The catalytic dehydrogenation of aromatic molecule has received a lot of attention to apply it to hydrogen storage system. Among them, decalin has been known as a very suitable molecule for catalytic dehydrogenation and hydrogenation reactions due to its high H2 content of 7.3 wt.%. Here, we mechanistically investigated the entire reaction profile of catalytic dehydrogenation of decalin to tetralin to naphthalene on Pd(111) and Pt(111) surfaces using density functional theory (DFT) calculations. Our results showed that the conversion of decalin to tetralin is energetically more preferred to the dehydrogenation reaction on Pt catalyst. On the other hand, Pd shows energetically more favored reaction pathway in the second dehydrogenation process where tetralin converts into naphthalene. Our theoretical results are in good agreement with experimental results that decalin is more easily dehydrogenated over Pt/C while the dehydrogenation of tetralin is more facile over Pd/C. Based on our theoretical analysis, we found that the different catalytic activity and selectivity between Pd and Pt originate from the different structural and chemical characteristics between Pd and Pt metals. |
| 저자 | 김경학1, 오진호2, 김태완2, 박지훈3, 서영웅2, 한정우1 |
| 소속 | 1서울시립대, 2한양대, 3한국화학(연) |
| 키워드 | 촉매 및 반응공학 |
| VOD | VOD 보기 |
| 원문파일 | 초록 보기 |
