| 학회 | 한국화학공학회 |
| 학술대회 | 2019년 가을 (10/23 ~ 10/25, 대전컨벤션센터) |
| 권호 | 25권 2호, p.1315 |
| 발표분야 | 공정시스템 (Process Systems Engineering) |
| 제목 | Multicale modeling of electrochemical reduction of CO2 using density functional theory and kinetic monte carlo simulation |
| 초록 | The electrochemical CO2 reduction reaction (CO2 RR) using renewable electrical energy is a promising route for converting CO2 to useful chemicals. However, this reaction is complex and involves a number of species and reactions, mechanistic understanding of that reactions is required. Although many models with plausible reaction mechanism have been proposed, coverage effects of catalyst surface and mass transport effects are not considered in most models at the same time. Here, we develop a multi-scale model based on density functional theory (DFT) calculations, kinetic Monte Carlo (kMC) simulation and computational fluid dynamics (CFD) to describe trends in coverage effects and mass transport effects as well as reaction kinetics for electrochemical CO2 RR over Ag catalysts. DFT data is mapped into kMC model for sequential calculations, and kMC and CFD simulation are iteratively performed. Consequently, the impacts of adsorption energy, intermediate coverage and local pH can be thoroughly addressed by multi-scale analysis. |
| 저자 | 한동구1, 나종걸2, Stefan Ringe3, 김형준3, 이 웅1 |
| 소속 | 1한국과학기술(연), 2Carnegie Mellon Univ., 3KAIST |
| 키워드 | 공정모델링; 공정최적화 |
| 원문파일 | 초록 보기 |
