Articles online

NO Adsorption and Oxidation on Mn Doped CeO2 (111) Surfaces: A DFT+U Study

Category: Control Techniques and Strategy

Accepted Manuscripts
DOI: 10.4209/aaqr.2017.12.0597
PDF | Supplemental material | RIS | BibTeX

Lu Liu1, Chenghang Zheng2, Junfeng Wang1, Yongxin Zhang2, Xiang Gao 2, Kefa Cen2

  • 1 School of Energy and Power Engineering, Jiangsu University, Zhenjiang 212013, China
  • 2 State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, China


A DFT+U study of NO adsorption and oxidation on Mn-doped CeO2 surfaces.
Report the effect of the high mobility of O anions near Mn anion in oxidation.
NO preferentially interacts with O first neighbor of Mn and NO2* is formed.
ONOO* species are formed when NO and O2 co-adsorbe on defective surface.
Electron transfer occurs from the slab to NO when oxidation of NO is involved.


The adsorption of NO molecules on Mn-doped CeO2 (111) surface for NO oxidation has been studied by employing periodic density functional theory plus U (DFT+U) method. Through our calculations, it is demonstrated how Mn-doped CeO2 with superior NO oxidation activity benefits from the high mobility of the oxygen near the Mn cations. On unreduced Mn-doped CeO2 (111) surfaces, NO molecule preferentially interacted with the first neighbor O of the Mn cations, with the N also bonded to Mn cation (Eads = –3.30 eV) or Ce cation (Eads = –2.90 eV). When NO adsorbs on the surface of defective Mn-doped CeO2 with O2 adsorbed in advance, an ONOO* four atoms species are formed on surface (Eads= –2.51 eV and –2.02 eV), which is a reaction intermediate and can decompose to NO2, NO2* and O*. Adsorption structure with higher adsorption energy, has a closer geometry to NO2, indicating a deeper oxidation of NO. The calculation results indicate that the presence of Mn only has a strong effect on the nearby oxygen atoms, and Mn-doped CeO2 surface has a similar property to the noble metal in NO oxidation catalysis. In DOS plots, the spin of the electron state of the adsorption structures involving oxidation of NO is symmetric, indicating that electron transfer occurs from the slab to NO and strong covalent bonds are formed between N and O on the slab, which can also be confirmed by the charge density difference plots.


Adsorption Ceria Manganese NO Density functional theory

Related Article

Magnetization of Metal Mesh for Fine Dust Capture

Sang In Choi, Jiaping Feng, Sang Bum Kim, Young Min Jo
Accepted Manuscripts
DOI: 10.4209/aaqr.2017.11.0491

The Effect of Cr Addition on Hg0 Oxidation and NO Reduction over V2O5/TiO2 Catalyst

Hao Song, Menglei Zhang, Jinpin Yu, Weihong Wu, Ruiyang Qu, Chenghang Zheng, Xiang Gao
Volume: 18 | Issue: 3 | Pages: 803-810
DOI: 10.4209/aaqr.2017.10.0411
PDF | Supplemental material

Analysis of Reduction Potential of Primary Air Pollutant Emissions from Coking Industry in China

Yan Wang, Ke Cheng , He-Zhong Tian, Peng Yi, Zhi-Gang Xue
Volume: 18 | Issue: 2 | Pages: 533-541
DOI: 10.4209/aaqr.2017.04.0139
PDF | Supplemental material