| 학회 |
한국화학공학회 |
| 학술대회 |
2020년 가을 (10/14 ~ 10/16, e-컨퍼런스) |
| 권호 |
26권 1호, p.1000 |
| 발표분야 |
계산화학 기반 촉매 설계 심포지엄(촉매부문위원회) |
| 제목 |
저온 일산화탄소 산화반응을 위한금속산화물 촉매의 합리적 설계 |
| 초록 |
Ceria (CeO2) is one of the most widely used materials as diverse oxidation catalysts due to its high oxygen storage capacity and high stability over a wide range of temperatures. In a field of automotive catalysis, enhancing or controlling of CO or hydrocarbon oxidation with reduction of NOx has been main issues. One of the ways to enhance or control the catalytic activity of CO oxidation is doping of rare-earth metal or transition metal into the oxide catalysts. In this study, our combinatorial study of experiments and DFT shows the catalytic activities of CO oxidation on various rare-earth metals or transition metals. We found that the oxygen vacancy formation energy can be used as a simple descriptor to predict the whole reaction activity on both RE- or TM-doped CeO2(111). In addition, we suggest a noble method of co-doping to overcome the limitation of single metal doped CeO2. Our results will provide useful insight to enhance and predict the CO oxidation activity of ceria based catalysts. |
| 저자 |
한정우 |
| 소속 |
포항공과대 |
| 키워드 |
CeO2; Rational design; Doping; DFT; Experimental validation
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| E-Mail |
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| 원문파일 |
초록 보기 |
