| 학회 | 한국화학공학회 |
| 학술대회 | 2019년 봄 (04/24 ~ 04/26, 제주국제컨벤션센터) |
| 권호 | 25권 1호, p.958 |
| 발표분야 | 촉매 및 반응공학(Catalysis and Reaction Engineering) |
| 제목 | Density functional theory study of the competitive oxidation of CO and H2 on CeO2(111) |
| 초록 | Owing to the redox properties and stability, CeO2 (ceria) has been spotlighted as a promising catalyst for automotive emission control and the reactions of a variety of fuel cells [1]. Our collaborators recently observed the preferential CO oxidation (CO-PrOx) reaction on CeO2 surface under the mixed environment of H2 and CO gas. Since the CO-PrOx reaction can be used to control the CO concentration in the mixed gas without the expense of H2, it is essential for the enhancement of the performance of several kinds of fuel cells [2-3]. However, the mechanism behind the selective CO oxidation on CeO2 has not been clearly revealed. We thus carried out density functional theory (DFT) calculations to examine the adsorption behaviors of CO and H2 molecules on the CeO2(111) surface, with which the mechanism of the CO-PrOx reaction is elucidated. References [1] Phys. Rev. Lett. 89, 166601 (2002) [2] J. Phys. Chem. C 112, 13937–13942 (2008); [3] Catal. Lett. 73, 1 (2001) |
| 저자 | 신동재, 한정우 |
| 소속 | 포항공과대 |
| 키워드 | 촉매 |
| 원문파일 | 초록 보기 |
