| 학회 | 한국화학공학회 |
| 학술대회 | 2021년 가을 (10/27 ~ 10/29, 광주 김대중컨벤션센터) |
| 권호 | 27권 2호, p.1898 |
| 발표분야 | 열역학 분자모사 |
| 제목 | Atomic Details of Electrical Double Layer: Mean-field QM/MM Study |
| 초록 | Electrochemistry is based on the physicochemical phenomena for the solid-liquid interface with applied voltage. To get insights from the atomic level, many researchers try to collaborate experiments with atomic-scale simulation. To make a robust understanding of electrochemical interface theoretically, mean-field coupling of DFT and MD can be used. It can enlarge both scales of time and length, simultaneously. Here, the mean-field QM/MM method is further developed for studying the interface with excess charges, and principles of EDL are deeply studied. One of the unsolved issues for EDL is so-called camel-shaped differential capacitance, which theoretical models cannot explain. Here, this phenomenon is reproduced, and its origin is unveiled. It originates from the combined dynamics of water and ions and their contributions for cathode and anode are different. In the cathode, the water molecules’ rotation coupled with the cations’ accumulation makes two states at the same potential. Otherwise, ion’s specific adsorption compensates for the excess charges. Finally, the effect of EDL on CO2 reduction is discussed revealing the cation is essential for the reaction. |
| 저자 | 신승재1, 김동현2, 배근수2, Stefan Ringe3, 최한솔2, 임형규4, 최창혁2, 김형준1 |
| 소속 | 1KAIST, 2GIST, 3DGIST, 4강원대 |
| 키워드 | 분자모델링 및 전산모사 |
| 원문파일 | 초록 보기 |
