| 학회 |
한국재료학회 |
| 학술대회 |
2021년 가을 (11/24 ~ 11/26, 경주 라한호텔) |
| 권호 |
27권 2호 |
| 발표분야 |
D. 구조 재료 분과 |
| 제목 |
Combinatorial study of Theory and Experiment for Preferential oxidation of CO under H2-rich conditions catalyzed by Pt single-atoms |
| 초록 |
Preferential oxidation of CO (PROX) under H2-rich conditions is the final stage of the sequential hydrogen production process combined with the methane reforming and the water-gas shift reaction to reduce the CO content below 10 ppm. Because the PROX is applied to selectively oxidize and remove CO from a mixture of H2 and CO, a catalyst with high catalytic selectivity toward CO oxidation is required. Here, we use density functional theory (DFT) calculations to study the mechanism of PROX catalyzed by Pt single-atoms (SAs) confined to the CeOx-TiO2 interfaces1 formed on the surface of CeOx-TiO2 hybrid-oxide supporting particles. We found that the homogeneity in the reaction site morphology of Pt/CeOx-TiO2 enables preferred adsorption of CO on Pt-SAs even under the high H2 partial pressure conditions, preventing H2 adsorption and activation. The subsequent oxidation of CO occurs at the Pt/CeOx-TiO2 interfaces by the Mars-van Krevelen mechanism. The DFT-predicted promising catalytic performance of Pt/CeOx-TiO2 toward PROX was confirmed by experimental catalyst performance tests showing that Pt-SAs preferentially oxidize CO at low reaction temperatures. |
| 저자 |
최혁1, 유미1, 강은지1, 이주혁1, 김종석1, 최예정1, 김상우2, 정우철2, 김현유1
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| 소속 |
1충남대, 2KAIST |
| 키워드 |
Preferential oxidation of CO; Density Functional Theory; Single atom catalyst
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| E-Mail |
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