| 학회 |
한국화학공학회 |
| 학술대회 |
2017년 가을 (10/25 ~ 10/27, 대전컨벤션센터) |
| 권호 |
23권 2호, p.2368 |
| 발표분야 |
촉매 및 반응공학 |
| 제목 |
Electronic Structure based Investigation of Surface Interaction between Hydrogen and Core-Shell Type Palladium Surfaces |
| 초록 |
Adsorption of gas molecules on the metal surfaces is a key step in numerous catalytic processes involved in the field of fuel cells, petroleum refineries, and petrochemical industries. Therefore, there is of great interest in tuning the interaction between gas molecules and catalyst surfaces. Core-shell type structures often proved to be effective in controlling the adsorption energies of gas molecules on the metal surfaces. But little is known for the detailed mechanism of the tuned surface interactions. In this work, we apply density-functional theory calculations on the heterogenous metal-Palladium core-shell model catalysts and investigate how the core tunes the surface adsorption properties. Subsequent examination of surface electronic structures provides a theoretical support to the direct correlation between the modified surface electronic structures and the tuned surface reactivity. |
| 저자 |
이수민1, 홍자연1, 윤자영1, 조진원2, 함형철2, 이상헌1
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| 소속 |
1이화여자대, 2KIST |
| 키워드 |
촉매 및 반응공학 |
| E-Mail |
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| 원문파일 |
초록 보기 |
