| 학회 | 한국화학공학회 |
| 학술대회 | 2021년 봄 (04/21 ~ 04/23, 부산 BEXCO) |
| 권호 | 27권 1호, p.1137 |
| 발표분야 | 촉매 및 반응공학 |
| 제목 | Search for CO2 Reduction Reaction Catalysts: Computational Screening of Transition-Metal Dichalcogenides |
| 초록 | Due to the rapid development of modern society, the increasing energy demand and extreme climate change have been an uprising issue, and the electrochemical carbon dioxide reduction (CO2R) can be a promising solution. Recently, MoS2 was reported experimentally to produce 1-propanol as a major CO2R product, and it was also suggested computationally that S-vacancy is an active site on the basal plane. However, the intrinsic selectivity vs. HER was reported very low, and therefore, a search for catalysts with better properties is needed. In this study, the anion vacancy on the basal plane of experimentally found 38 transition-metal dichalcogenides (TMDs) were computationally screened for CO2R catalytic performances. The focus is on catalysts that are predicted to produce HCHO, for it is the key intermediate for highly reduced species. Considering factors such as the theoretical onset potential, selectivity vs HER, and vacancy formation energy, ReS2 and ReSe2 were chosen to be promising candidates for HCHO production. This study can provide a higher understanding of CO2R catalysis and guidance to the discovery of novel materials. |
| 저자 | 주수연1, 강성우1, 강영호2, 최정민1, 김푸른하늘1, 한승우1 |
| 소속 | 1서울대, 2인천대 |
| 키워드 | 촉매 |
| 원문파일 | 초록 보기 |
