| 학회 | 한국공업화학회 |
| 학술대회 | 2022년 봄 (05/11 ~ 05/13, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 | 26권 1호 |
| 발표분야 | 포스터-촉매 |
| 제목 | A DFT screening of dual transition atoms embedded on boron sheets as highly effective electrocatalysts for the nitrogen reduction reaction |
| 초록 | Electrochemical N2 fixation to form value-added chemical ammonia has been an important and challenging topic to mankind. By means of density functional theory (DFT) computations, various binary transition-metal (TM) atoms embedded on boron sheets have been explored as potential dual-atom nitrogen reduction reaction (NRR) catalysts in this work. The key step of electrocatalytic NRR is the initiation step, the formation of *NN, and our work confirmed that N2 adsorption energy variations are deeply related by the changes of the electron structures of metal atoms, boron sheet structures and reaction mechanisms. Our work not only highlights that dual atom catalysts can be a new door to sustainable NH3 production, but also suggests a deeper insight for energy-structure relationships of dual atom NRR. |
| 저자 | 한윤지1, 이상헌1, 임형규2 |
| 소속 | 1이화여자대, 2강원대 |
| 키워드 | DFT; electrocatalyst; NRR; ammonia |
