| 학회 | 한국화학공학회 |
| 학술대회 | 2019년 가을 (10/23 ~ 10/25, 대전컨벤션센터) |
| 권호 | 25권 2호, p.1893 |
| 발표분야 | 재료 (Materials) |
| 제목 | Effect of iridium dopant on reduction and exsolution of Ir@WO3 |
| 초록 | Exsolution is one way to improve the efficiency (intrinsic activity) of catalysts. It can be useful for rare metal catalysts like iridium (Ir), which is good candidate for oxygen evolution reaction (OER) due to its high performance and stability despite of its high cost and scarcity. Using density functional theory calculations, we investigated Ir exsolution supported on WO3, which is well-used material as the support for other noble metals. We studied room temperature monoclinic and tetragonal structure for WO3, and monoclinic structures for WO2.9 and WO2. Ir extraction energy and oxygen vacancy formation energy of all structures were calculated to show that Ir dopant decreases the oxygen vacancy formation energy and Ir extraction energy was dramatically lowered in WO2 structure compared with other structures. In addition, the addition of Ir induced the reduction and phase transition of WO3 into WO2. In addition, it is found that there is a chain process from the reduction of WO3 to Ir exsolution in IrxW1-xO3 system. |
| 저자 | 임채성1, 김경학2, 한정우2 |
| 소속 | 1POSTECH, 2포항공과대 |
| 키워드 | 재료 |
| 원문파일 | 초록 보기 |
