| 학회 | 한국공업화학회 |
| 학술대회 | 2019년 가을 (10/30 ~ 11/01, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 | 23권 2호 |
| 발표분야 | 포스터_에너지저장·변환 |
| 제목 | Computational Investigation of Charge Carrier Dynamics in Photocatalytic TiO2 Nanoparticles for Hydrogen Production |
| 초록 | In this study, we carried out nonadiabatic quantum dynamics simulations to investigate charge carrier dynamics in bulk-like TiO2 nanoparticles upon different 1) size 2) shape and 3) oxygen vacancy location. We show that the recombination rate was deaccelerated with the increasing particle size. The nanoparticles with both (101) and (001) facets showed longer exciton lifetime compared to nanoparticles with only (101) facets. We also report the strong influence of oxygen vacancy location on charge recombination rate which rationalize the contradictory experimental results for photocatalytic activity: Defects at surface site showed fast recombination, while defects at subsurface (bulk) region or at the tip site showed slow recombination, even slower than in the pristine system. We rationalize the trend in terms of average transition energy, exciton binding energy, and nonadiabatic coupling (NAC). Reference: J. Phys. Chem. Lett. 2019, 10, 2676, J. Mater. Chem. C 2019, 7, 13833. |
| 저자 | 남연식, 임종현, 이진용 |
| 소속 | 성균관대 |
| 키워드 | 양자계산; 전하 동역학; TiO2 나노입자 |
