Mechanistic study for enhanced CO oxidation activity on (Mn,Fe) co-doped CeO<sub>2</sub>(111)
- Authors
- Kim, Kyeounghak; Han, Jeong Woo
- Issue Date
- Sep-2017
- Publisher
- ELSEVIER
- Keywords
- CeO2; CO oxidation; Transition metal doping; Co-doping; Density functional theory; Computational catalysis
- Citation
- CATALYSIS TODAY, v.293, pp.82 - 88
- Indexed
- SCIE
SCOPUS
- Journal Title
- CATALYSIS TODAY
- Volume
- 293
- Start Page
- 82
- End Page
- 88
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/193024
- DOI
- 10.1016/j.cattod.2016.11.046
- ISSN
- 0920-5861
- Abstract
- Owing to the unique properties such as facile redoxability and high stability, ceria has been used for a wide range of applications including automotive emission control, catalytic combustion, hydrocarbon reforming, and electrocatalytic reactions. It is well known that enhanced chemical reactivity can be achieved on transition metal (TM)-doped ceria nano-catalysts. In particular, co-doping of TM on CeO2 surface has recently opened a great potential to improve the catalytic activity compared to the single doped one. In this study, we performed OFT calculations to compare the activity of CO oxidation between Mn-, Fe-, and (Mn,Fe)-doped CeO2(111) via Mars-van Krevelen (MvK) mechanism. We firstly verified that a conventional linear relationship between oxygen vacancy formation energy and the catalytic activity of CO oxidation is also effective for the co-doped CeO2(111). It turns out that the energy required to create oxygen vacancy (E-vf), that is a key descriptor of the reactivity, will be extremely useful to rapidly screen the catalytic activity on co-doped oxide system. Then, we investigated the entire reaction profile of CO oxidation via the MvK mechanism on Fe-, Mn-and (Mn,Fe)-doped CeO2(111). Based on the results, we confirmed the improved activity of CO oxidation on the co-doped system, which was in good agreement with the prediction from E-vf. From this study, we believe that the co-doping of TM on oxide catalysts will be a noble strategy to enhance the catalytic activity.
- Files in This Item
-
Go to Link
- Appears in
Collections - 서울 공과대학 > 서울 화학공학과 > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/193024)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.