| 학회 |
한국화학공학회 |
| 학술대회 |
2021년 봄 (04/21 ~ 04/23, 부산 BEXCO) |
| 권호 |
27권 1호, p.248 |
| 발표분야 |
공정시스템 |
| 제목 |
Multiscale model to Interpret kinetic behavior of CO2RR system on Ag foil catalyst |
| 초록 |
Electrochemical CO2 reduction is a potential route to producing renewable fuels and chemicals. A precise model that can describe kinetics of the electrochemical CO2 reduction reaction (CO2RR) allows of understanding the mechanism underneath the associated experimental results, which can not fully understandable via thermodynamic interpretion alone. Here in, we have developed a multiscale model based on kinetic Monte Carlo (KMC) with its free energy calculated by density functional theory (DFT) and mass transport simulated by computational fluid dynamics (CFD). The developed multiscale model was fitted to experimental results of CO producing CO2RR on Ag electrode. The current densities depending on electrode potentials were fitted to the model and the resulted model showed high accuracy for predicting both CO and H2 partial current densities. As a result of model based sensitivity analysis, the rate limiting steps vary depending on the range of applied potential. |
| 저자 |
김경수1, 한동구1, 나종걸2, Stefan Ringe3, 이웅1
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| 소속 |
1한국과학기술(연), 2이화여자대, 3경북대 |
| 키워드 |
공정모사 및 설계; 공정최적화
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| E-Mail |
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| 원문파일 |
초록 보기 |
