| 학회 |
한국재료학회 |
| 학술대회 |
2015년 가을 (11/25 ~ 11/27, 부산 해운대그랜드호텔) |
| 권호 |
21권 2호 |
| 발표분야 |
E. 환경/센서 재료 |
| 제목 |
Electronic characteristics of alkali and nitrogen-doped anatase TiO2 by first-principle methods |
| 초록 |
Alkaline(Li, Na, and K)-doped TiO2 has exhibited good photocatalytic activity. The electronic structure of alkaline-doped anatase TiO2 have been investigated by two first-principle methods, DV-Xα molecular orbital calculation and CASTEP. We observed that the doping of alkali metal ions have a high ionicity. The net charge of K doped TiO2 is large than those of Li and Na doped TiO2. The band gap of K is smaller than Li and Na doped TiO2. This result showed that K+ is better than Li+ and Na+ as a dopant for TiO2. |
| 저자 |
홍종인1, 김양수2, Ming Hao Jin1
|
| 소속 |
1중앙대, 2한국기초과학지원(연) |
| 키워드 |
first-principles; TiO2; anatase; photocatalyst
|
| E-Mail |
|
