| 학회 |
한국공업화학회 |
| 학술대회 |
2021년 봄 (05/12 ~ 05/14, 부산 벡스코(BEXCO)) |
| 권호 |
25권 1호 |
| 발표분야 |
포스터-촉매 |
| 제목 |
Design of Highly-Reactive Single-Atom Catalysts through Interface Engineering: Density functional theory study |
| 초록 |
The strong metal-support interaction(SMSI) has been reported a lots of studies over the past decades in the heterogeneous catalysis. Generally, the chemical properties of the catalysts and the size of metal particles are controlled through electronic interaction between the metal nanoparticle and oxide support. However, whether single atom catalysts(SACs) exhibit SMSI remains ambiguously. Herein, we use the DFT calculation to verify strong metal-support interaction of the Pt single atoms on interface in various hybrid-oxide (VOx-TiO2, MnOx-TiO2, FeOx-TiO2). We found the most stable morphologies of hybrid-oxide interface and Pt single atoms or dimers are preferentially formed on interface of oxides. Furthermore, The CO oxidation occurs at the Ptn(n=1-2)/MOx-TiO2 interfaces by the Mars-van Krevelen mechanism with the relatively low activation energies. This DFT-predicted results in this work provide a new approach to design the enhanced catalysts systems by SMSI. |
| 저자 |
최혁, 이주혁, 하현우, 안혜성, 강은지, 김현유
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| 소속 |
충남대 |
| 키워드 |
SMSI; DFT; SACs
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| E-Mail |
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