| 학회 | 한국화학공학회 |
| 학술대회 | 2017년 봄 (04/26 ~ 04/28, ICC 제주) |
| 권호 | 23권 1호, p.890 |
| 발표분야 | 재료 |
| 제목 | Surface Termination- and Strain-dependent Oxygen Incorporation in Sr(Ti,Fe)O3 Perovskite |
| 초록 | Due to the high electrocatalytic activity for oxygen reduction reaction (ORR), perovskite is considered as a material for solid oxide fuel cell (SOFC) cathode. The (001) surface of perovskite consists of two types: AO- and BO2-terminated surfaces. Nevertheless, many theoretical studies have often focused on ORR only in BO2-terminated surface due to the expectation for superior reactivity of transition metals exposed at the topmost layer. Accordingly, the impact of external strain on ORR kinetics depending on the terminated surface also remains an unsolved issue. Since lattice strain can facilitate key surface reactions including vacancy formation, vacancy migration and adsorption, it is important to reveal the strain effects. In this study, we therefore compared ORR mechanism and reactivity of Sr(Ti,Fe)O3 (STF) perovskite in strained AO- and BO2-terminated surfaces using first-principle calculations. Our results showed that migration of oxygen vacancy is a key step for O2 incorporation in both terminated surfaces. It is also found that tensile strain accelerated the migration. These results will help comprehend the surface chemistry and ORR mechanism on perovskite oxides in detail. |
| 저자 | 권형욱, 한정우 |
| 소속 | 서울시립대 |
| 키워드 | 화공소재 전반 |
| VOD | VOD 보기 |
| 원문파일 | 초록 보기 |
