DFT Investigation of the Adsorption of CO, N2O and NH3 Gases On  (Cu,N)/TiO2(001)

WANG Xia; YANG Xiaohong; LI Xiugang; XUE Xishi

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DFT Investigation of the Adsorption of CO, N₂O and NH₃ Gases On (Cu,N)/TiO₂(001)

更新时间：2023-12-11

- DFT Investigation of the Adsorption of CO, N₂O and NH₃ Gases On (Cu,N)/TiO₂(001)
- Acta Scientiarum Naturalium Universitatis SunYatseni Vol. 54, Issue 4, Pages: 87-92(2015)
- 作者机构：
  
  1. 铜仁学院材料与化学工程学院,贵州,铜仁,554300
  2. 
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Published：2015，
  
  Published Online：25 August 2015，
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WANG Xia, YANG Xiaohong, LI Xiugang, et al. DFT Investigation of the Adsorption of CO, N₂O and NH₃ Gases On (Cu,N)/TiO₂(001). [J]. Acta Scientiarum Naturalium Universitatis SunYatseni 54(4):87-92(2015)
DOI：

WANG Xia, YANG Xiaohong, LI Xiugang, et al. DFT Investigation of the Adsorption of CO, N₂O and NH₃ Gases On (Cu,N)/TiO₂(001). [J]. Acta Scientiarum Naturalium Universitatis SunYatseni 54(4):87-92(2015) DOI：

摘要

基于(Cu

N)共掺杂TiO

(001)表面最稳定结构

采用第一性原理计算了有毒气体CO、NO和NH

在上述表面不同原子位的吸附

通过吸附能的比较得出了最佳吸附位置及吸附结构；通过对吸附后原子态密度的计算

分析了气体的最佳化学吸附的物理机制。最后

文章还将计算结果与其在其它表面状态下的前人结果进行了对比。

Abstract

The adsorption energies ΔE

ads

 of CO

and NH

gases on the anatase TiO

(001) surface

which co-doped by Cu and N atoms

were obtained while the strongest adsorption energies and optimized structures were given out by the density functional method. Through analysis of the PDOS

the adsorption mechanisms were given out. All the adsorptions of the studied gases on the anatase (Cu

N)/TiO

(001) surfaces were compared with the former experiments and other calculations.

关键词

锐钛矿TiO2(001)吸附能第一性原理(CuN)共掺杂

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