| 학회 |
한국화학공학회 |
| 학술대회 |
2022년 봄 (04/20 ~ 04/23, 제주국제컨벤션센터) |
| 권호 |
28권 1호, p.67 |
| 발표분야 |
[주제 1] 계산화학 |
| 제목 |
First-principles Design of Rh-based Alloy Catalysts for Selective Propane Dehydrogenation |
| 초록 |
The recent shale gas boom has increased global demand for a commercial propane dehydrogenation (PDH) catalyst for efficient propylene production. The selectivity of the PDH catalyst has been one of the key issues of research for decades. Recent studies on PDH catalysis demonstrated that Rh-based alloys have comparable PDH activity and selectivity to the state-of-the-art Pt based catalyst. However, its high catalytic efficiency remains still elusive due to the lack of atomic level understanding on the complex PDH reaction network. Herein, Using density functional theory (DFT) calculations, kinetic Monte Carlo (kMC) simulation and high throughput computations, we identified key PDH selectivity descriptors and searched potential Rh-based alloys. Deactivation mechanisms investigated among the possible elementary reaction steps of dehydrogenation and cracking in realistic PDH conditions. The constructed selectivity map successfully identifies 8 new alloy combinations as promising PDH catalysts among the 82 Rh-based alloy combinations. Our results will provide important insight into the design of a highly active and selective PDH catalyst which could go beyond the Pt-Sn catalyst. |
| 저자 |
정석현1, 이유진1, 전혁준1, 양희재1, 김윤호1, 문진욱1, 김윤경1, 노장언1, 정광덕2, 한정우1
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| 소속 |
1포스텍, 2KIST |
| 키워드 |
촉매(Catalyst) |
| E-Mail |
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| 원문파일 |
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