Selective hydrogenation of acetylene catalyzed by nickel and nitrogen-doped C34: A density functional theory study

2020 ◽  
Vol 757 ◽  
pp. 137871
Author(s):  
Yun Wang ◽  
Lihua Kang
Keyword(s):  
Density Functional Theory ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Selective Hydrogenation Of Acetylene

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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