Citation: Chaozheng He, Risheng Sun, Ling Fu, Jinrong Huo, Chenxu Zhao, Xiuyuan Li, Yan Song, Sumin Wang. Defect engineering for high-selection-performance of NO reduction to NH₃ over CeO₂ (111) surface: A DFT study[J]. Chinese Chemical Letters, ;2022, 33(1): 527-532. doi: 10.1016/j.cclet.2021.05.072 shu

Defect engineering for high-selection-performance of NO reduction to NH₃ over CeO₂ (111) surface: A DFT study

Chaozheng He ^{a, b, **,} ,
Risheng Sun ^{a, b} ,
Ling Fu ^{c, *,} ,
Jinrong Huo ^d ,
Chenxu Zhao ^{a, b} ,
Xiuyuan Li ^{a, b} ,
Yan Song ^{a, b} ,
Sumin Wang ^{a, b, **,}

a.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
c.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China
d.
School of Sciences, Xi'an Technological University, Xi'an 710021, China

^**

hecz2019@xatu.edu.cn

ful263@nenu.edu.cn

suminwang@163.com

Received Date: 29 January 2021
Revised Date: 29 March 2021
Accepted Date: 31 May 2021
Available Online: 8 June 2021

Figures(4)

To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables, it is very critical to develop more efficient, controllable, and highly sensitive catalytic materials. In our work, we proposed that nitric oxide (NO), as a supplement to N₂ for the synthesis of ammonia, which is equipped with a lower barrier. And the study highlighted the potential of CeO₂ (111) nanosheets with La doping and oxygen vacancy (OV) as a high-performance, controllable material for NO capture at the site of Vo site, and separation the process of hydrogenation. We also reported that the E_ads of -1.12 eV with horizontal adsorption and the Bader charge of N increasing of 0.53|e| and O increasing of 0.17|e| at the most active site of reduction-OV predicted. It is worth noting that ΔG of NORR (NO reduction reaction) shows good performance (thermodynamically spontaneous reaction) to synthesize ammonia and water at room temperature in the theoretical calculation.
- La-doping CeO₂,
- Bader analysis,
- Oxygen vacancy (OV),
- Single atom catalysis,
- Synergistic effect,
- NO reduction reaction (NORR)
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沈阳化工大学材料科学与工程学院沈阳 110142

Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2 (111) surface: A DFT study

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通讯作者: 陈斌, bchen63@163.com

Defect engineering for high-selection-performance of NO reduction to NH₃ over CeO₂ (111) surface: A DFT study