| 학회 |
한국화학공학회 |
| 학술대회 |
2021년 가을 (10/27 ~ 10/29, 광주 김대중컨벤션센터) |
| 권호 |
27권 2호, p.2171 |
| 발표분야 |
촉매 및 반응공학 |
| 제목 |
Small Cluster Catalysts for the electrochemical NH3 Production: A DFT Study |
| 초록 |
In this presentaion, for the NH3 proudction, we examined the electrochemical nitrogen reduction reaction (N2RR) on the small cluster metal catalysts embedded in support by using DFT calculation. We chose the single, double and triple atoms for the size of small clusters and also investigated the electrochemical N2RR catalysis for small multimetallic clusters through ligand engineering. For the support of small metal cluster catalysts, two dimensional materials such defective graphene and mexene are considered. In addition, the electronic structure was analyzed for the clear understanding of activity of small clusters toward ammonia production via electrochemical N2 reduction. Our theoretical study provides the fundamental mechanism of NH3 production catalysis on small clusters and gives the physical and chemical intuition for the next generation bimetallic small cluster catalysts for hydrogen storage applications. |
| 저자 |
함형철1, 김승훈2, 송호창1, 한종희3, 이관영4
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| 소속 |
1인하대, 2KIST / 고려대, 3KIST, 4고려대 |
| 키워드 |
촉매 |
| E-Mail |
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| 원문파일 |
초록 보기 |
