Citation: Jin Jiamin, Chen Jianfu, Wang Haifeng, Hu Peijun. Insight into room-temperature catalytic oxidation of NO by CrO₂(110): A DFT study[J]. Chinese Chemical Letters, ;2019, 30(3): 618-623. doi: 10.1016/j.cclet.2018.12.018 shu

Insight into room-temperature catalytic oxidation of NO by CrO₂(110): A DFT study

Jin Jiamin ^a ,
Chen Jianfu ^a ,
Wang Haifeng ^a,*, ,
Hu Peijun ^a,b

a.
Key Laboratories for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China
b.
School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, UK

hfwang@ecust.edu.cn

Received Date: 24 November 2018
Revised Date: 12 December 2018
Accepted Date: 14 December 2018
Available Online: 15 March 2018

Figures(4)

The NO oxidation processes on CrO₂(110) was investigated by virtue of DFT + U calculation together with microkinetic analysis, aiming to uncover the reaction mechanism and activity-limiting factors for CrO₂ catalyst. It was found that NO oxidation on CrO₂(110) has to be triggered with the lattice O_bri involved (Mars-van Krevelen mechanism) rather than the Langmuir-Hinshelwood path occurring at the Cr_5c sites alone. Specifically, the optimal reaction path was identified. Quantitatively, the microkinetic analysis showed that CrO₂(110) can exhibit a high turnover rate of 0.978 s^-1 for NO oxidation at room temperature. Such an activity could originate from the bifunctional synergetic catalytic mechanism, in which the Cr_5c sites can exclusively adsorb NO and the O_bri is very reactive and provides oxidative species. However, it is worth noting that, as the reactive O_bri tightly binds NO₂, the nitrate species was found to be difficult removed and constituted the key poisoning species, eventually limiting the overall activity of CrO₂. This work demonstrated the considerable catalytic ability of CrO₂ for NO oxidation at room temperature, and the understanding may facilitate the further design of more active Cr-based catalyst.
- Density functional theory,
- Chromium dioxides,
- NO oxidation,
- Room temperature,
- Catalytic mechanism
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Insight into room-temperature catalytic oxidation of NO by CrO2(110): A DFT study

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通讯作者: 陈斌, bchen63@163.com

Insight into room-temperature catalytic oxidation of NO by CrO₂(110): A DFT study