Insight into room-temperature catalytic oxidation of NO by CrO 2 (110): A DFT study

Jiamin Jin, Jianfu Chen, Haifeng Wang*, Peijun Hu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


The NO oxidation processes on CrO 2 (110) was investigated by virtue of DFT + U calculation together with microkinetic analysis, aiming to uncover the reaction mechanism and activity-limiting factors for CrO 2 catalyst. It was found that NO oxidation on CrO 2 (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 CrO 2 (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 NO 2 , the nitrate species was found to be difficult removed and constituted the key poisoning species, eventually limiting the overall activity of CrO 2 . This work demonstrated the considerable catalytic ability of CrO 2 for NO oxidation at room temperature, and the understanding may facilitate the further design of more active Cr-based catalyst.

Original languageEnglish
Pages (from-to)618-623
Number of pages6
JournalChinese Chemical Letters
Issue number3
Early online date15 Dec 2018
Publication statusPublished - Mar 2019


  • Catalytic mechanism
  • Chromium dioxides
  • Density functional theory
  • NO oxidation
  • Room temperature

ASJC Scopus subject areas

  • Chemistry(all)


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