Enhancing Catalytic Properties of Iron- and Nitrogen-Doped Carbon for Nitrogen Reduction through Structural Distortion: A Density Functional Theory Study

2021 ◽  
Author(s):  
Weitao Shan ◽  
Guofeng Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Properties ◽  
Structural Distortion ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nitrogen Reduction ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

The photoactive nitrogen impurity in nitrogen-doped zirconium titanate (N-ZrTiO4): a combined electron paramagnetic resonance and density functional theory study

2017 ◽  
Vol 5 (25) ◽  
pp. 13062-13071 ◽  
Author(s):  
Valeria Polliotto ◽  
Elisa Albanese ◽  
Stefano Livraghi ◽  
Gianfranco Pacchioni ◽  
Elio Giamello
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Zirconium Titanate ◽  
Density Functional Theory Study ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Impurity ◽  
Electron Paramagnetic ◽  
Paramagnetic Centres

Nitrogen insertion in ZrTiO4 introduces photosensitive paramagnetic centres altering the magnetic and the optical properties of the bare material.

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