| 학회 |
한국화학공학회 |
| 학술대회 |
2021년 봄 (04/21 ~ 04/23, 부산 BEXCO) |
| 권호 |
27권 1호, p.1141 |
| 발표분야 |
촉매 및 반응공학 |
| 제목 |
Theoretical understanding of CO2 electroreduction on atomically precise gold nanoclusters |
| 초록 |
Electrochemical CO2 reduction reaction (CO2RR) is one of the appealing approaches to mitigate the increasing CO2 level emissions in atmosphere by using electricity from renewable sources. Stabilized by thiolate ligands, ultra-small atomically precise Au nanoclusters appear as an attractive material for catalytic applications due to the unique composition and properties. Periodical density functional theory (DFT) calculations were performed to explore the CO2 reduction to CO on Au25(SCH3)18 nanocluster (Au25 NC). We found that SCH3 ligands were partially removed under the reducing potential, and this significantly improved the catalytic activity of Au25 NC. DFT investigations revealed an active site for CO2RR as the dethiolated Au atom in staple motifs. Moreover, our results demonstrated that moderate upshift of the d-states and increased charge density of dethiolated Au site facilitates the CO production by significantly stabilizing COOH* compared to CO*. |
| 저자 |
Efremov Vladimir, 이재민, 유종석
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| 소속 |
서울시립대 |
| 키워드 |
촉매 |
| E-Mail |
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| 원문파일 |
초록 보기 |
