| 학회 |
한국공업화학회 |
| 학술대회 |
2019년 봄 (05/01 ~ 05/03, 부산 벡스코(BEXCO)) |
| 권호 |
23권 1호 |
| 발표분야 |
(촉매) 계산촉매화학의 현황과 전망 |
| 제목 |
제일원리 전산 기반 에너지와 환경 소재 디자인 First-principles based computational design of functional materials for energy and environmental applications |
| 초록 |
Single atom catalyst is designed to achieve high catalytic activity while extremely minimizing precious metal loadings for electrochemical energy conversion and storage applications. Using first-principles density functional theory calculations, we screen 48 combinations of single atom catalysts anchored at defective monolayer transition metal dichalcogenides. We identify five best catalysts for each of oxygen redox and hydrogen evolution reactions among the stable candidates. A scaling relation between the Gibb’s free energy for intermediates is figured out to understand the governing mechanism of single atom catalysts with varying transition metal dichalcogenides supports and to introduce key descriptor. Conceptual design principle via high-throughput screening of single atom catalyst is demonstrated as a great approach to determine active and durable bifunctional single atom catalysts. |
| 저자 |
한병찬 |
| 소속 |
연세대 |
| 키워드 |
Single atom bifunctional catalyst; Oxygen reduction and evolution reaction; Hydrogen evolution reaction; Transition metal dichalcogenides; Support effect
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| E-Mail |
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